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

• ChemBase编号: 643793
• 分子式: C20H24N4O2S
• 平均质量: 384.49516
• 单一同位素质量: 384.16199703
• SMILES: C(=O)(N1CC(CNC(=O)c2cnccc2)CCC1)Nc1c(SC)cccc1
• Canonical SMILES: CSc1ccccc1NC(=O)N1CCCC(C1)CNC(=O)c1cccnc1
• InChI: InChI=1S/C20H24N4O2S/c1-27-18-9-3-2-8-17(18)23-20(26)24-11-5-6-15(14-24)12-22-19(25)16-7-4-10-21-13-16/h2-4,7-10,13,15H,5-6,11-12,14H2,1H3,(H,22,25)(H,23,26)
• InChIKey: CEQVXHIGKOTVBY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.441173
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1165583
• LogD (pH = 7.4): 2.1215954
• Log P: 2.1216638
• 摩尔折射率: 110.2084 cm^3
• 极化性: 41.24381 Å^3
• 极化表面积: 74.33 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: 2
• Log P: 1.81
• LOG S: -5.25
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 4