N-({1-[(2-methylphenyl)methyl]pyrrolidin-3-yl}methyl)-3-(pyridin-4-yl)propanamide

• ChemBase编号: 858178
• 分子式: C21H27N3O
• 平均质量: 337.45858
• 单一同位素质量: 337.2154125
• SMILES: N1(Cc2c(C)cccc2)CC(CNC(=O)CCc2ccncc2)CC1
• Canonical SMILES: O=C(CCc1ccncc1)NCC1CCN(C1)Cc1ccccc1C
• InChI: InChI=1S/C21H27N3O/c1-17-4-2-3-5-20(17)16-24-13-10-19(15-24)14-23-21(25)7-6-18-8-11-22-12-9-18/h2-5,8-9,11-12,19H,6-7,10,13-16H2,1H3,(H,23,25)
• InChIKey: AZGCDVZCZRGPJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-methylphenyl)methyl]pyrrolidin-3-yl}methyl)-3-(pyridin-4-yl)propanamide
• IUPAC传统名: N-({1-[(2-methylphenyl)methyl]pyrrolidin-3-yl}methyl)-3-(pyridin-4-yl)propanamide
• 别名: N-{[1-(2-methylbenzyl)pyrrolidin-3-yl]methyl}-3-pyridin-4-ylpropanamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.843585
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.87659204
• LogD (pH = 7.4): 0.64378977
• Log P: 2.5769134
• 摩尔折射率: 101.7517 cm^3
• 极化性: 39.38363 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 7

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.9
• LOG S: -1.98
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 7