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

• ChemBase编号: 833868
• 分子式: C25H42N4O3
• 平均质量: 446.62598
• 单一同位素质量: 446.32569122
• SMILES: C(=O)(N(CC1CN(Cc2c(OC)cccc2)CCC1)CCN(C)C)CCN1CCOCC1
• Canonical SMILES: COc1ccccc1CN1CCCC(C1)CN(C(=O)CCN1CCOCC1)CCN(C)C
• InChI: InChI=1S/C25H42N4O3/c1-26(2)13-14-29(25(30)10-12-27-15-17-32-18-16-27)20-22-7-6-11-28(19-22)21-23-8-4-5-9-24(23)31-3/h4-5,8-9,22H,6-7,10-21H2,1-3H3
• InChIKey: ZCCSJASOCCYWMV-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)-3-(morpholin-4-yl)propanamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-({1-[(2-methoxyphenyl)methyl]piperidin-3-yl}methyl)-3-(morpholin-4-yl)propanamide
• 别名: N-[2-(dimethylamino)ethyl]-N-{[1-(2-methoxybenzyl)-3-piperidinyl]methyl}-3-(4-morpholinyl)propanamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -5.868963
• LogD (pH = 7.4): -0.9007285
• Log P: 1.4414846
• 摩尔折射率: 130.7274 cm^3
• 极化性: 51.015938 Å^3
• 极化表面积: 48.49 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.84
• LOG S: 0.14
• 极化表面积: 48.49 Å^2
• 可自由旋转的化学键: 9