[(4-{[1-(2,3-dimethoxybenzoyl)piperidin-3-yl]methoxy}phenyl)methyl](methyl)(naphthalen-1-ylmethyl)amine

• ChemBase编号: 493790
• 分子式: C34H38N2O4
• 平均质量: 538.67652
• 单一同位素质量: 538.28315771
• SMILES: C(=O)(c1c(c(OC)ccc1)OC)N1CC(COc2ccc(CN(Cc3c4c(ccc3)cccc4)C)cc2)CCC1
• Canonical SMILES: COc1cccc(c1OC)C(=O)N1CCCC(C1)COc1ccc(cc1)CN(Cc1cccc2c1cccc2)C
• InChI: InChI=1S/C34H38N2O4/c1-35(23-28-12-6-11-27-10-4-5-13-30(27)28)21-25-16-18-29(19-17-25)40-24-26-9-8-20-36(22-26)34(37)31-14-7-15-32(38-2)33(31)39-3/h4-7,10-19,26H,8-9,20-24H2,1-3H3
• InChIKey: VTZDGGPXLGGHMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-{[1-(2,3-dimethoxybenzoyl)piperidin-3-yl]methoxy}phenyl)methyl](methyl)(naphthalen-1-ylmethyl)amine
• IUPAC传统名: [(4-{[1-(2,3-dimethoxybenzoyl)piperidin-3-yl]methoxy}phenyl)methyl](methyl)(naphthalen-1-ylmethyl)amine
• 别名: (4-{[1-(2,3-dimethoxybenzoyl)-3-piperidinyl]methoxy}benzyl)methyl(1-naphthylmethyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5369287
• LogD (pH = 7.4): 4.1026654
• Log P: 5.765611
• 摩尔折射率: 160.1651 cm^3
• 极化性: 62.977287 Å^3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.43
• LOG S: -5.89
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 8