N-({1-[(3-chloro-4-methoxyphenyl)carbamoyl]piperidin-3-yl}methyl)pyridine-3-carboxamide

• ChemBase编号: 342424
• 分子式: C20H23ClN4O3
• 平均质量: 402.87462
• 单一同位素质量: 402.1458683
• SMILES: C(=O)(N1CC(CNC(=O)c2cnccc2)CCC1)Nc1cc(c(cc1)OC)Cl
• Canonical SMILES: COc1ccc(cc1Cl)NC(=O)N1CCCC(C1)CNC(=O)c1cccnc1
• InChI: InChI=1S/C20H23ClN4O3/c1-28-18-7-6-16(10-17(18)21)24-20(27)25-9-3-4-14(13-25)11-23-19(26)15-5-2-8-22-12-15/h2,5-8,10,12,14H,3-4,9,11,13H2,1H3,(H,23,26)(H,24,27)
• InChIKey: XQHMGTSZGACLMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3-chloro-4-methoxyphenyl)carbamoyl]piperidin-3-yl}methyl)pyridine-3-carboxamide
• IUPAC传统名: N-({1-[(3-chloro-4-methoxyphenyl)carbamoyl]piperidin-3-yl}methyl)pyridine-3-carboxamide
• 别名: N-[(1-{[(3-chloro-4-methoxyphenyl)amino]carbonyl}-3-piperidinyl)methyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.460828
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9347146
• LogD (pH = 7.4): 1.939755
• Log P: 1.93982
• 摩尔折射率: 108.7175 cm^3
• 极化性: 40.806145 Å^3
• 极化表面积: 83.56 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: 2.06
• LOG S: -5.32
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 4