N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-N-methylbut-3-enamide

• ChemBase编号: 658478
• 分子式: C19H27ClN2O
• 平均质量: 334.88348
• 单一同位素质量: 334.18119117
• SMILES: C(=O)(N(CC1CCN(CCc2ccc(Cl)cc2)CC1)C)CC=C
• Canonical SMILES: C=CCC(=O)N(CC1CCN(CC1)CCc1ccc(cc1)Cl)C
• InChI: InChI=1S/C19H27ClN2O/c1-3-4-19(23)21(2)15-17-10-13-22(14-11-17)12-9-16-5-7-18(20)8-6-16/h3,5-8,17H,1,4,9-15H2,2H3
• InChIKey: QZBGDFHOQSQTBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-N-methylbut-3-enamide
• IUPAC传统名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-N-methylbut-3-enamide
• 别名: N-({1-[2-(4-chlorophenyl)ethyl]-4-piperidinyl}methyl)-N-methyl-3-butenamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.14487298
• LogD (pH = 7.4): 1.7218264
• Log P: 3.3627663
• 摩尔折射率: 97.9728 cm^3
• 极化性: 37.815434 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: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.29
• LOG S: -3.43
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 7