N-[2-(dimethylamino)ethyl]-N-({1-[(2-methoxyphenyl)methyl]piperidin-3-yl}methyl)-4-methylbenzamide

• ChemBase编号: 699101
• 分子式: C26H37N3O2
• 平均质量: 423.59088
• 单一同位素质量: 423.28857744
• SMILES: C(=O)(N(CC1CN(Cc2c(OC)cccc2)CCC1)CCN(C)C)c1ccc(cc1)C
• Canonical SMILES: COc1ccccc1CN1CCCC(C1)CN(C(=O)c1ccc(cc1)C)CCN(C)C
• InChI: InChI=1S/C26H37N3O2/c1-21-11-13-23(14-12-21)26(30)29(17-16-27(2)3)19-22-8-7-15-28(18-22)20-24-9-5-6-10-25(24)31-4/h5-6,9-14,22H,7-8,15-20H2,1-4H3
• InChIKey: ODQBNNQLEDMAPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-N-({1-[(2-methoxyphenyl)methyl]piperidin-3-yl}methyl)-4-methylbenzamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-({1-[(2-methoxyphenyl)methyl]piperidin-3-yl}methyl)-4-methylbenzamide
• 别名: N-[2-(dimethylamino)ethyl]-N-{[1-(2-methoxybenzyl)-3-piperidinyl]methyl}-4-methylbenzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7642612
• LogD (pH = 7.4): 1.7538407
• Log P: 3.8990695
• 摩尔折射率: 129.2362 cm^3
• 极化性: 49.637146 Å^3
• 极化表面积: 36.02 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: 0
• Log P: 4.88
• LOG S: -2.44
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7