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

• ChemBase编号: 674778
• 分子式: C21H27N3O
• 平均质量: 337.45858
• 单一同位素质量: 337.2154125
• SMILES: c1(C(=O)NCC2CN(Cc3c(C)cccc3)CCC2)c(ccnc1)C
• Canonical SMILES: Cc1ccccc1CN1CCCC(C1)CNC(=O)c1cnccc1C
• InChI: InChI=1S/C21H27N3O/c1-16-6-3-4-8-19(16)15-24-11-5-7-18(14-24)12-23-21(25)20-13-22-10-9-17(20)2/h3-4,6,8-10,13,18H,5,7,11-12,14-15H2,1-2H3,(H,23,25)
• InChIKey: ZOVCASTZSZELGG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.165806
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.21371576
• LogD (pH = 7.4): 1.328852
• Log P: 3.1101692
• 摩尔折射率: 102.7415 cm^3
• 极化性: 39.085228 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: 3.18
• LOG S: -4.38
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5