4-[(2,2-difluoroethyl)sulfamoyl]-N-(piperidin-4-ylmethyl)benzamide

• ChemBase编号: 833331
• 分子式: C15H21F2N3O3S
• 平均质量: 361.4073464
• 单一同位素质量: 361.12716899
• SMILES: S(=O)(=O)(NCC(F)F)c1ccc(C(=O)NCC2CCNCC2)cc1
• Canonical SMILES: FC(CNS(=O)(=O)c1ccc(cc1)C(=O)NCC1CCNCC1)F
• InChI: InChI=1S/C15H21F2N3O3S/c16-14(17)10-20-24(22,23)13-3-1-12(2-4-13)15(21)19-9-11-5-7-18-8-6-11/h1-4,11,14,18,20H,5-10H2,(H,19,21)
• InChIKey: CNZXEDUKOQHEIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2,2-difluoroethyl)sulfamoyl]-N-(piperidin-4-ylmethyl)benzamide
• IUPAC传统名: 4-[(2,2-difluoroethyl)sulfamoyl]-N-(piperidin-4-ylmethyl)benzamide
• 别名: 4-{[(2,2-difluoroethyl)amino]sulfonyl}-N-(4-piperidinylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 8.852918
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.749454
• LogD (pH = 7.4): -1.8248162
• Log P: -0.6297833
• 摩尔折射率: 86.6225 cm^3
• 极化性: 33.547718 Å^3
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.08
• LOG S: -2.76
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 5