N-(2-chloro-4-fluoro-5-methylphenyl)-4-methanesulfonamidopiperidine-1-carboxamide

• ChemBase编号: 416921
• 分子式: C14H19ClFN3O3S
• 平均质量: 363.8353632
• 单一同位素质量: 363.08196838
• SMILES: S(=O)(=O)(NC1CCN(C(=O)Nc2c(cc(c(c2)C)F)Cl)CC1)C
• Canonical SMILES: O=C(N1CCC(CC1)NS(=O)(=O)C)Nc1cc(C)c(cc1Cl)F
• InChI: InChI=1S/C14H19ClFN3O3S/c1-9-7-13(11(15)8-12(9)16)17-14(20)19-5-3-10(4-6-19)18-23(2,21)22/h7-8,10,18H,3-6H2,1-2H3,(H,17,20)
• InChIKey: PZNBZIFCJFVSEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-chloro-4-fluoro-5-methylphenyl)-4-methanesulfonamidopiperidine-1-carboxamide
• IUPAC传统名: N-(2-chloro-4-fluoro-5-methylphenyl)-4-methanesulfonamidopiperidine-1-carboxamide
• 别名: N-(2-chloro-4-fluoro-5-methylphenyl)-4-[(methylsulfonyl)amino]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.444232
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1099936
• LogD (pH = 7.4): 1.1099588
• Log P: 1.1099939
• 摩尔折射率: 87.8801 cm^3
• 极化性: 33.639843 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.91
• LOG S: -2.63
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 2