3-chloro-N-({1-[(2-methylphenyl)methyl]pyrrolidin-3-yl}methyl)pyridine-4-carboxamide

• ChemBase编号: 758787
• 分子式: C19H22ClN3O
• 平均质量: 343.85048
• 单一同位素质量: 343.14514002
• SMILES: c1(C(=O)NCC2CN(Cc3c(C)cccc3)CC2)c(Cl)cncc1
• Canonical SMILES: Cc1ccccc1CN1CCC(C1)CNC(=O)c1ccncc1Cl
• InChI: InChI=1S/C19H22ClN3O/c1-14-4-2-3-5-16(14)13-23-9-7-15(12-23)10-22-19(24)17-6-8-21-11-18(17)20/h2-6,8,11,15H,7,9-10,12-13H2,1H3,(H,22,24)
• InChIKey: ZKOAUJBOTZOCDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-({1-[(2-methylphenyl)methyl]pyrrolidin-3-yl}methyl)pyridine-4-carboxamide
• IUPAC传统名: 3-chloro-N-({1-[(2-methylphenyl)methyl]pyrrolidin-3-yl}methyl)pyridine-4-carboxamide
• 别名: 3-chloro-N-{[1-(2-methylbenzyl)pyrrolidin-3-yl]methyl}isonicotinamide

理论计算性质

JChem

• Acid pKa: 12.898202
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5580901
• LogD (pH = 7.4): 0.8906258
• Log P: 2.756224
• 摩尔折射率: 97.9041 cm^3
• 极化性: 37.362698 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: 2.34
• LOG S: -3.71
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5