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

• ChemBase编号: 515929
• 分子式: C25H41N3O3
• 平均质量: 431.61134
• 单一同位素质量: 431.31479219
• SMILES: C(=O)(N(CC1N(CCC1)CC)CC1CCN(CC1)CCOC)Cc1c(OC)cccc1
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)Cc1ccccc1OC)CC1CCCN1CC
• InChI: InChI=1S/C25H41N3O3/c1-4-27-13-7-9-23(27)20-28(19-21-11-14-26(15-12-21)16-17-30-2)25(29)18-22-8-5-6-10-24(22)31-3/h5-6,8,10,21,23H,4,7,9,11-20H2,1-3H3
• InChIKey: DHRJOWZAHBWWSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethylpyrrolidin-2-yl)methyl]-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-2-(2-methoxyphenyl)acetamide
• IUPAC传统名: N-[(1-ethylpyrrolidin-2-yl)methyl]-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-2-(2-methoxyphenyl)acetamide
• 别名: N-[(1-ethyl-2-pyrrolidinyl)methyl]-N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-2-(2-methoxyphenyl)acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.798469
• LogD (pH = 7.4): -0.44811895
• Log P: 2.3751807
• 摩尔折射率: 126.7359 cm^3
• 极化性: 49.490612 Å^3
• 极化表面积: 45.25 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: 5
• 质子供体: 0
• Log P: 3.31
• LOG S: -1.13
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 8