2-(2-methoxyphenyl)-N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-N-(2-methylpropyl)acetamide

• ChemBase编号: 331359
• 分子式: C27H38N2O3
• 平均质量: 438.60222
• 单一同位素质量: 438.28824309
• SMILES: C(=O)(N(CC1CCN(Cc2c(OC)cccc2)CC1)CC(C)C)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1CCC(CC1)CN(C(=O)Cc1ccccc1OC)CC(C)C
• InChI: InChI=1S/C27H38N2O3/c1-21(2)18-29(27(30)17-23-9-5-7-11-25(23)31-3)19-22-13-15-28(16-14-22)20-24-10-6-8-12-26(24)32-4/h5-12,21-22H,13-20H2,1-4H3
• InChIKey: HTEDWQOVNOQYJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5985397
• LogD (pH = 7.4): 3.363291
• Log P: 4.3922443
• 摩尔折射率: 130.5335 cm^3
• 极化性: 50.913532 Å^3
• 极化表面积: 42.01 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: 4.73
• LOG S: -4.01
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7