3-{1-[(3-chlorophenyl)methyl]piperidin-3-yl}-N-[(2,4-dimethoxyphenyl)methyl]propanamide

• ChemBase编号: 535820
• 分子式: C24H31ClN2O3
• 平均质量: 430.96754
• 单一同位素质量: 430.20232054
• SMILES: N1(Cc2cc(Cl)ccc2)CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)CCC1CCCN(C1)Cc1cccc(c1)Cl
• InChI: InChI=1S/C24H31ClN2O3/c1-29-22-10-9-20(23(14-22)30-2)15-26-24(28)11-8-18-6-4-12-27(16-18)17-19-5-3-7-21(25)13-19/h3,5,7,9-10,13-14,18H,4,6,8,11-12,15-17H2,1-2H3,(H,26,28)
• InChIKey: QXRQPFZHLNKABJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(3-chlorophenyl)methyl]piperidin-3-yl}-N-[(2,4-dimethoxyphenyl)methyl]propanamide
• IUPAC传统名: 3-{1-[(3-chlorophenyl)methyl]piperidin-3-yl}-N-[(2,4-dimethoxyphenyl)methyl]propanamide
• 别名: 3-[1-(3-chlorobenzyl)-3-piperidinyl]-N-(2,4-dimethoxybenzyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.139358
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4646319
• LogD (pH = 7.4): 3.238514
• Log P: 4.1287856
• 摩尔折射率: 121.1444 cm^3
• 极化性: 47.234447 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.67
• LOG S: -4.63
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7