N-[2-(dimethylamino)ethyl]-2-methoxy-N-({1-[(2-methoxyphenyl)methyl]piperidin-3-yl}methyl)benzamide

• ChemBase编号: 518717
• 分子式: C26H37N3O3
• 平均质量: 439.59028
• 单一同位素质量: 439.28349206
• SMILES: C(=O)(c1c(OC)cccc1)N(CC1CN(Cc2c(OC)cccc2)CCC1)CCN(C)C
• Canonical SMILES: COc1ccccc1CN1CCCC(C1)CN(C(=O)c1ccccc1OC)CCN(C)C
• InChI: InChI=1S/C26H37N3O3/c1-27(2)16-17-29(26(30)23-12-6-8-14-25(23)32-4)19-21-10-9-15-28(18-21)20-22-11-5-7-13-24(22)31-3/h5-8,11-14,21H,9-10,15-20H2,1-4H3
• InChIKey: CRAYZZDQYFDMKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-2-methoxy-N-({1-[(2-methoxyphenyl)methyl]piperidin-3-yl}methyl)benzamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-2-methoxy-N-({1-[(2-methoxyphenyl)methyl]piperidin-3-yl}methyl)benzamide
• 别名: N-[2-(dimethylamino)ethyl]-2-methoxy-N-{[1-(2-methoxybenzyl)-3-piperidinyl]methyl}benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.4095662
• LogD (pH = 7.4): 1.1118304
• Log P: 3.227977
• 摩尔折射率: 130.6582 cm^3
• 极化性: 50.37678 Å^3
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.6
• LOG S: -1.86
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 7