N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-4-ethenyl-N-methylbenzamide

• ChemBase编号: 349945
• 分子式: C24H29ClN2O
• 平均质量: 396.95286
• 单一同位素质量: 396.19684124
• SMILES: C(=O)(N(CC1CCN(CCc2ccc(Cl)cc2)CC1)C)c1ccc(C=C)cc1
• Canonical SMILES: C=Cc1ccc(cc1)C(=O)N(CC1CCN(CC1)CCc1ccc(cc1)Cl)C
• InChI: InChI=1S/C24H29ClN2O/c1-3-19-4-8-22(9-5-19)24(28)26(2)18-21-13-16-27(17-14-21)15-12-20-6-10-23(25)11-7-20/h3-11,21H,1,12-18H2,2H3
• InChIKey: CLYXRYUKYCKHSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-4-ethenyl-N-methylbenzamide
• IUPAC传统名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-4-ethenyl-N-methylbenzamide
• 别名: N-({1-[2-(4-chlorophenyl)ethyl]-4-piperidinyl}methyl)-N-methyl-4-vinylbenzamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.8946329
• LogD (pH = 7.4): 3.4715865
• Log P: 5.1125264
• 摩尔折射率: 119.0576 cm^3
• 极化性: 45.43462 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.65
• LOG S: -5.38
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 7