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

• ChemBase编号: 542710
• 分子式: C20H25N3O
• 平均质量: 323.432
• 单一同位素质量: 323.19976244
• SMILES: c1(C(=O)NCC2CN(Cc3c(C)cccc3)CC2)cc(cnc1)C
• Canonical SMILES: Cc1cncc(c1)C(=O)NCC1CCN(C1)Cc1ccccc1C
• InChI: InChI=1S/C20H25N3O/c1-15-9-19(12-21-10-15)20(24)22-11-17-7-8-23(13-17)14-18-6-4-3-5-16(18)2/h3-6,9-10,12,17H,7-8,11,13-14H2,1-2H3,(H,22,24)
• InChIKey: UKBRDVUSSOPXRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-({1-[(2-methylphenyl)methyl]pyrrolidin-3-yl}methyl)pyridine-3-carboxamide
• IUPAC传统名: 5-methyl-N-({1-[(2-methylphenyl)methyl]pyrrolidin-3-yl}methyl)pyridine-3-carboxamide
• 别名: 5-methyl-N-{[1-(2-methylbenzyl)pyrrolidin-3-yl]methyl}nicotinamide

理论计算性质

JChem

• Acid pKa: 13.933879
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6682367
• LogD (pH = 7.4): 0.7833294
• Log P: 2.6656005
• 摩尔折射率: 98.1405 cm^3
• 极化性: 37.24165 Å^3
• 极化表面积: 45.23 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: 3
• 质子供体: 1
• Log P: 2.78
• LOG S: -3.93
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5