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

• ChemBase编号: 657197
• 分子式: C25H40N4O3
• 平均质量: 444.6101
• 单一同位素质量: 444.31004116
• SMILES: N1(C(=O)CCC1)CCC(=O)N(CC1CN(Cc2c(OC)cccc2)CCC1)CCN(C)C
• Canonical SMILES: COc1ccccc1CN1CCCC(C1)CN(C(=O)CCN1CCCC1=O)CCN(C)C
• InChI: InChI=1S/C25H40N4O3/c1-26(2)16-17-29(25(31)12-15-28-14-7-11-24(28)30)19-21-8-6-13-27(18-21)20-22-9-4-5-10-23(22)32-3/h4-5,9-10,21H,6-8,11-20H2,1-3H3
• InChIKey: JGVAUAAMLSYPQE-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-(2-oxopyrrolidin-1-yl)propanamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-({1-[(2-methoxyphenyl)methyl]piperidin-3-yl}methyl)-3-(2-oxopyrrolidin-1-yl)propanamide
• 别名: N-[2-(dimethylamino)ethyl]-N-{[1-(2-methoxybenzyl)-3-piperidinyl]methyl}-3-(2-oxo-1-pyrrolidinyl)propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.55674
• LogD (pH = 7.4): -1.0396972
• Log P: 1.1138823
• 摩尔折射率: 128.8194 cm^3
• 极化性: 50.003735 Å^3
• 极化表面积: 56.33 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: 3.43
• LOG S: 0.05
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 9