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

• ChemBase编号: 600375
• 分子式: C20H21F3N4O2
• 平均质量: 406.4015496
• 单一同位素质量: 406.16166059
• SMILES: C(=O)(N1CC(CNC(=O)c2cnccc2)CCC1)Nc1ccc(C(F)(F)F)cc1
• Canonical SMILES: O=C(N1CCCC(C1)CNC(=O)c1cccnc1)Nc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C20H21F3N4O2/c21-20(22,23)16-5-7-17(8-6-16)26-19(29)27-10-2-3-14(13-27)11-25-18(28)15-4-1-9-24-12-15/h1,4-9,12,14H,2-3,10-11,13H2,(H,25,28)(H,26,29)
• InChIKey: CPKNGGULBGWQRE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.249812
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3661897
• LogD (pH = 7.4): 2.37123
• Log P: 2.3712952
• 摩尔折射率: 103.4232 cm^3
• 极化性: 37.4796 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: 2.67
• LOG S: -6.12
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 4