4-(dimethylamino)-N-(2-methoxyethyl)-N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)benzamide

• ChemBase编号: 650990
• 分子式: C26H37N3O3
• 平均质量: 439.59028
• 单一同位素质量: 439.28349206
• SMILES: C(=O)(N(CC1CCN(Cc2c(OC)cccc2)CC1)CCOC)c1ccc(N(C)C)cc1
• Canonical SMILES: COCCN(C(=O)c1ccc(cc1)N(C)C)CC1CCN(CC1)Cc1ccccc1OC
• InChI: InChI=1S/C26H37N3O3/c1-27(2)24-11-9-22(10-12-24)26(30)29(17-18-31-3)19-21-13-15-28(16-14-21)20-23-7-5-6-8-25(23)32-4/h5-12,21H,13-20H2,1-4H3
• InChIKey: PXGIKVXABPQFLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(dimethylamino)-N-(2-methoxyethyl)-N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)benzamide
• IUPAC传统名: 4-(dimethylamino)-N-(2-methoxyethyl)-N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)benzamide
• 别名: 4-(dimethylamino)-N-{[1-(2-methoxybenzyl)-4-piperidinyl]methyl}-N-(2-methoxyethyl)benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.58884215
• LogD (pH = 7.4): 2.357512
• Log P: 3.3865154
• 摩尔折射率: 131.7468 cm^3
• 极化性: 49.998863 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: 4
• 质子供体: 0
• Log P: 3.79
• LOG S: -3.59
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 7