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

• ChemBase编号: 529699
• 分子式: C24H37FN4O2
• 平均质量: 432.5745832
• 单一同位素质量: 432.29005466
• SMILES: N1(C(=O)CCC1)CCC(=O)N(CC1CN(Cc2c(F)cccc2)CCC1)CCN(C)C
• Canonical SMILES: CN(CCN(C(=O)CCN1CCCC1=O)CC1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C24H37FN4O2/c1-26(2)15-16-29(24(31)11-14-28-13-6-10-23(28)30)18-20-7-5-12-27(17-20)19-21-8-3-4-9-22(21)25/h3-4,8-9,20H,5-7,10-19H2,1-2H3
• InChIKey: XWNBZNJRIQEWGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)-3-(2-oxopyrrolidin-1-yl)propanamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)-3-(2-oxopyrrolidin-1-yl)propanamide
• 别名: N-[2-(dimethylamino)ethyl]-N-{[1-(2-fluorobenzyl)-3-piperidinyl]methyl}-3-(2-oxo-1-pyrrolidinyl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.9607377
• LogD (pH = 7.4): -0.43608025
• Log P: 1.4142555
• 摩尔折射率: 122.5726 cm^3
• 极化性: 47.143013 Å^3
• 极化表面积: 47.1 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: 2.88
• LOG S: -0.29
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 9