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

• ChemBase编号: 761055
• 分子式: C18H19ClFN3O3S
• 平均质量: 411.8781632
• 单一同位素质量: 411.08196838
• SMILES: S(=O)(=O)(N1CC(CNC(=O)c2cnccc2)CCC1)c1cc(c(cc1)F)Cl
• Canonical SMILES: O=C(c1cccnc1)NCC1CCCN(C1)S(=O)(=O)c1ccc(c(c1)Cl)F
• InChI: InChI=1S/C18H19ClFN3O3S/c19-16-9-15(5-6-17(16)20)27(25,26)23-8-2-3-13(12-23)10-22-18(24)14-4-1-7-21-11-14/h1,4-7,9,11,13H,2-3,8,10,12H2,(H,22,24)
• InChIKey: JFAFLBUOSRODLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(3-chloro-4-fluorobenzenesulfonyl)piperidin-3-yl]methyl}pyridine-3-carboxamide
• IUPAC传统名: N-{[1-(3-chloro-4-fluorobenzenesulfonyl)piperidin-3-yl]methyl}pyridine-3-carboxamide
• 别名: N-({1-[(3-chloro-4-fluorophenyl)sulfonyl]-3-piperidinyl}methyl)nicotinamide

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 1.9369538
• LogD (pH = 7.4): 1.9419943
• Log P: 1.9420592
• 摩尔折射率: 101.0889 cm^3
• 极化性: 39.14574 Å^3
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.843123
• 质子受体: 4

Provided by Chembridge

• 质子供体: 1
• Log P: 2.79
• LOG S: -4.71
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5