4-[(3-cyanopiperidin-1-yl)sulfonyl]-N-(2,2-difluoroethyl)benzamide

• ChemBase编号: 555161
• 分子式: C15H17F2N3O3S
• 平均质量: 357.3755864
• 单一同位素质量: 357.09586886
• SMILES: S(=O)(=O)(N1CC(C#N)CCC1)c1ccc(C(=O)NCC(F)F)cc1
• Canonical SMILES: N#CC1CCCN(C1)S(=O)(=O)c1ccc(cc1)C(=O)NCC(F)F
• InChI: InChI=1S/C15H17F2N3O3S/c16-14(17)9-19-15(21)12-3-5-13(6-4-12)24(22,23)20-7-1-2-11(8-18)10-20/h3-6,11,14H,1-2,7,9-10H2,(H,19,21)
• InChIKey: SWRLHEOAOFASKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-cyanopiperidin-1-yl)sulfonyl]-N-(2,2-difluoroethyl)benzamide
• IUPAC传统名: 4-(3-cyanopiperidin-1-ylsulfonyl)-N-(2,2-difluoroethyl)benzamide
• 别名: 4-[(3-cyano-1-piperidinyl)sulfonyl]-N-(2,2-difluoroethyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.909283
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.85424775
• LogD (pH = 7.4): 0.8542477
• Log P: 0.8542478
• 摩尔折射率: 83.752 cm^3
• 极化性: 31.938902 Å^3
• 极化表面积: 90.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.03
• LOG S: -2.95
• 极化表面积: 90.27 Å^2
• 可自由旋转的化学键: 3