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

• ChemBase编号: 739628
• 分子式: C24H31ClN2O
• 平均质量: 398.96874
• 单一同位素质量: 398.2124913
• SMILES: C(=O)(N(CC1CCN(CCc2ccc(Cl)cc2)CC1)C)C(c1ccccc1)C
• Canonical SMILES: Clc1ccc(cc1)CCN1CCC(CC1)CN(C(=O)C(c1ccccc1)C)C
• InChI: InChI=1S/C24H31ClN2O/c1-19(22-6-4-3-5-7-22)24(28)26(2)18-21-13-16-27(17-14-21)15-12-20-8-10-23(25)11-9-20/h3-11,19,21H,12-18H2,1-2H3
• InChIKey: BJCDKSKMHMOXJO-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-methyl-2-phenylpropanamide
• IUPAC传统名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-2-phenylpropanamide
• 别名: N-({1-[2-(4-chlorophenyl)ethyl]-4-piperidinyl}methyl)-N-methyl-2-phenylpropanamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.6810825
• LogD (pH = 7.4): 3.2580361
• Log P: 4.898976
• 摩尔折射率: 117.9972 cm^3
• 极化性: 45.81969 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: 4.59
• LOG S: -5.24
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 7