3-(4,4-difluoropiperidine-1-carbonyl)-N-(oxolan-3-yl)benzene-1-sulfonamide

• ChemBase编号: 484812
• 分子式: C16H20F2N2O4S
• 平均质量: 374.4028064
• 单一同位素质量: 374.11118457
• SMILES: S(=O)(=O)(NC1CCOC1)c1cc(C(=O)N2CCC(CC2)(F)F)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NC1COCC1)N1CCC(CC1)(F)F
• InChI: InChI=1S/C16H20F2N2O4S/c17-16(18)5-7-20(8-6-16)15(21)12-2-1-3-14(10-12)25(22,23)19-13-4-9-24-11-13/h1-3,10,13,19H,4-9,11H2
• InChIKey: NHBCLNINTKJBGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,4-difluoropiperidine-1-carbonyl)-N-(oxolan-3-yl)benzene-1-sulfonamide
• IUPAC传统名: 3-(4,4-difluoropiperidine-1-carbonyl)-N-(oxolan-3-yl)benzenesulfonamide
• 别名: 3-[(4,4-difluoropiperidin-1-yl)carbonyl]-N-(tetrahydrofuran-3-yl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.863807
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0718787
• LogD (pH = 7.4): 1.0705755
• Log P: 1.0718955
• 摩尔折射率: 87.1971 cm^3
• 极化性: 33.895172 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.19
• LOG S: -3.08
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 3