2-hydroxy-N-({1-[(2-methylphenyl)methyl]pyrrolidin-3-yl}methyl)pyridine-3-carboxamide

• ChemBase编号: 573978
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: c1(C(=O)NCC2CN(Cc3c(C)cccc3)CC2)c(nccc1)O
• Canonical SMILES: Cc1ccccc1CN1CCC(C1)CNC(=O)c1cccnc1O
• InChI: InChI=1S/C19H23N3O2/c1-14-5-2-3-6-16(14)13-22-10-8-15(12-22)11-21-19(24)17-7-4-9-20-18(17)23/h2-7,9,15H,8,10-13H2,1H3,(H,20,23)(H,21,24)
• InChIKey: WHXRYULAAXNALC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-N-({1-[(2-methylphenyl)methyl]pyrrolidin-3-yl}methyl)pyridine-3-carboxamide
• IUPAC传统名: 2-hydroxy-N-({1-[(2-methylphenyl)methyl]pyrrolidin-3-yl}methyl)pyridine-3-carboxamide
• 别名: 2-hydroxy-N-{[1-(2-methylbenzyl)pyrrolidin-3-yl]methyl}nicotinamide

理论计算性质

JChem

• Acid pKa: 10.103494
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.2157984
• LogD (pH = 7.4): 1.2412373
• Log P: 2.7487862
• 摩尔折射率: 95.3937 cm^3
• 极化性: 36.075825 Å^3
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.03
• LOG S: -3.31
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 5