40114-49-6

• 常用中文名：1-苄基-3-哌啶酮
• 常用英文名：1-Benzyl-3-piperidinone
• CAS号：40114-49-6
• 分子式：C₁₂H₁₅NO
• 分子量：189.254
• 发布时间：2018-07-14 13:29:05
• 更新时间：2026-06-30 18:13:32

名称

• 中文名: 1-苄基-3-哌啶酮
• 英文名: 1-Benzylpiperidin-3-one hydrochloride
• 中文别名: 1-苄基哌啶-3-酮; 1-苄基哌啶-3-酮水合物盐酸盐; 1-苄基-3-哌啶酮氯化氢水和物; 1-苄基-3-哌啶酮水合物盐酸盐; 1-苄基哌啶-3-酮盐酸盐水合物; N-苄基-3-哌啶酮; 1-苄基-3-哌啶酮盐酸盐一水物; 1-(苯基甲基)哌啶-3-酮水合物盐酸盐; 1-苄基-3-哌啶酮水合盐酸盐
• 英文别名: 1-BENZYL-3-PIPERIDONE HCL H2O; 1-benzylpiperidin-3-one; 1-BENZYL-3-PIPERIDONE; 1-BENZYL-3-PIPERIDONE HYDROCHLORIDE MONOHYDRATE; 1-BENZYL-3-PIPERIDINONE HCL H2O; 1-benzylpiperidin-3-one hydrate hydrochloride; EINECS 256-646-0; 1-BENZYL-3-PIPERIDONE HCL HYDRATE; N-Benzyl-3-piperidinone; 1-BENZYL-3-PIPERIDONE HYDROCHLORIDE HYDRATE; 1-BENZYL-3-PIPERIDONE HYDROCHLORIDE N-HYDRATE; MFCD00150096; 1-benzyl-3-pierdonehclMonohydrate; 3-Piperidinone, 1-(phenylMethyl); 1-BENZYL-3-PIPERIDONE HYDRATE HYDROCHLORIDE; 1-(PHENYLMETHYL)-3-PIPERIDONE HCL H2O; 1-Benzyl-3-piperidinon; 1-benzylpiperidin-3-one hydrochloride hydrate; 153117_ALDRICH; 1-Benzylpiperidin-3-one.HCl; ST5407524; 13833_FLUKA; 1-BENZYL-3-PIPERIDINONE; 1-BENZYLPIPERIDIN-3-ONE; 1-(phenylmethyl)piperidin-3-one hydrate hydrochloride; 1-Benzyl-3-piperidone; 1-Benzyl-3-piperidone Hydrochloride, (LC&T

物化性质

• 密度: 1.1±0.1 g/cm3
• 沸点: 294.6±33.0 °C at 760 mmHg
• 熔点: 170-176ºC
• 分子式: C₁₂H₁₅NO
• 分子量: 189.254
• 闪点: 123.3±15.0 °C
• 精确质量: 189.115356
• PSA: 20.31000
• LogP: 1.20
• 蒸汽压: 0.0±0.6 mmHg at 25°C
• 折射率: 1.562
• 储存条件: 2-8°C
• 计算化学:

  1.疏水参数计算参考值（XlogP）:1.7

  2.氢键供体数量:0

  3.氢键受体数量:2

  4.可旋转化学键数量:2

  5.互变异构体数量:3

  6.拓扑分子极性表面积:20.3

  7.重原子数量:14

  8.表面电荷:0

  9.复杂度:197

  10.同位素原子数量:0

  11.确定原子立构中心数量:0

  12.不确定原子立构中心数量:0

  13.确定化学键立构中心数量:0

  14.不确定化学键立构中心数量:0

  15.共价键单元数量:1

安全

• 危害码 (欧洲): Xn: Harmful;Xi: Irritant;
• 风险声明 (欧洲): R36/37/38
• 安全声明 (欧洲): S22-S24/25
• WGK德国: 3
• 海关编码: 2933399090

合成路线

61995-16-2 ~99% 40114-49-6

文献：Schering Corporation Patent: US2008/4286 A1, 2008 ; Location in patent: Page/Page column 15; 16 ; US 20080004286 A1

50606-58-1 ~10% 40114-49-6

文献：Liang, Mary; Saiz, Cecilia; Pizzo, Chiara; Wipf, Peter Tetrahedron Letters, 2009 , vol. 50, # 49 p. 6810 - 6813

14813-01-5 ~69% 40114-49-6

文献：Balsamo; Lapucci; Macchia; et al. European Journal of Medicinal Chemistry, 1981 , vol. 16, # 2 p. 163 - 169

445-01-2 ~% 40114-49-6

文献：Roussel Uclaf Patent: US4213989 A1, 1980 ;

6859-99-0 ~% 40114-49-6

文献：Balsamo; Lapucci; Macchia; et al. European Journal of Medicinal Chemistry, 1981 , vol. 16, # 2 p. 163 - 169

100-44-7 ~% 40114-49-6

文献：Balsamo; Lapucci; Macchia; et al. European Journal of Medicinal Chemistry, 1981 , vol. 16, # 2 p. 163 - 169

105973-51-1 ~% 40114-49-6

文献：Wei, Robert G.; Adler, Marc; Davey, David; Ho, Elena; Mohan, Raju; Polokoff, Mark; Tseng, Jih-Lie; Whitlow, Marc; Xu, Wei; Yuan, Shendong; Phillips, Gary Bioorganic and Medicinal Chemistry Letters, 2007 , vol. 17, # 9 p. 2499 - 2504

39514-19-7 ~% 40114-49-6

文献：Iselin; Hoffmann Helvetica Chimica Acta, 1954 , vol. 37, p. 178,183

63876-32-4 ~% 40114-49-6

文献：Iselin; Hoffmann Helvetica Chimica Acta, 1954 , vol. 37, p. 178,183

上下游产品

上游产品  9
61995-16-2 50606-58-1 14813-01-5 445-01-2
6859-99-0 100-44-7 105973-51-1 39514-19-7
63876-32-4
下游产品  9
104778-52-1 112197-88-3 150018-99-8 91599-79-0
204687-20-7 26735-10-4 98977-36-7 1313738-80-5
61995-20-8

海关

海关编码	2933399090
中文概述	2933399090. 其他结构含非稠合吡啶环的化合物. 增值税率:17.0%. 退税率:13.0%. 监管条件:无. 最惠国关税:6.5%. 普通关税:20.0%
申报要素	品名, 成分含量, 用途, 乌洛托品请注明外观, 6－己内酰胺请注明外观, 签约日期
Summary	2933399090. other compounds containing an unfused pyridine ring (whether or not hydrogenated) in the structure. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%