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

• ChemBase编号: 624846
• 分子式: C20H23ClN4O2
• 平均质量: 386.87522
• 单一同位素质量: 386.15095368
• SMILES: C(=O)(N1CC(CNC(=O)c2cnccc2)CCC1)Nc1c(c(Cl)ccc1)C
• Canonical SMILES: O=C(N1CCCC(C1)CNC(=O)c1cccnc1)Nc1cccc(c1C)Cl
• InChI: InChI=1S/C20H23ClN4O2/c1-14-17(21)7-2-8-18(14)24-20(27)25-10-4-5-15(13-25)11-23-19(26)16-6-3-9-22-12-16/h2-3,6-9,12,15H,4-5,10-11,13H2,1H3,(H,23,26)(H,24,27)
• InChIKey: ISHFGMDGRXESTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3-chloro-2-methylphenyl)carbamoyl]piperidin-3-yl}methyl)pyridine-3-carboxamide
• IUPAC传统名: N-({1-[(3-chloro-2-methylphenyl)carbamoyl]piperidin-3-yl}methyl)pyridine-3-carboxamide
• 别名: N-[(1-{[(3-chloro-2-methylphenyl)amino]carbonyl}-3-piperidinyl)methyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.195155
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6058073
• LogD (pH = 7.4): 2.6108472
• Log P: 2.6109128
• 摩尔折射率: 107.2955 cm^3
• 极化性: 40.006687 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.21
• LOG S: -5.61
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 4