3-(4,4-difluoropiperidine-1-carbonyl)-N-[2-(1H-pyrazol-1-yl)ethyl]benzene-1-sulfonamide

• ChemBase编号: 527059
• 分子式: C17H20F2N4O3S
• 平均质量: 398.4275064
• 单一同位素质量: 398.12241796
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CCC(CC2)(F)F)ccc1)NCCn1nccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCCn1cccn1)N1CCC(CC1)(F)F
• InChI: InChI=1S/C17H20F2N4O3S/c18-17(19)5-10-22(11-6-17)16(24)14-3-1-4-15(13-14)27(25,26)21-8-12-23-9-2-7-20-23/h1-4,7,9,13,21H,5-6,8,10-12H2
• InChIKey: RVPAMPIZWVNDCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,4-difluoropiperidine-1-carbonyl)-N-[2-(1H-pyrazol-1-yl)ethyl]benzene-1-sulfonamide
• IUPAC传统名: 3-(4,4-difluoropiperidine-1-carbonyl)-N-[2-(pyrazol-1-yl)ethyl]benzenesulfonamide
• 别名: 3-[(4,4-difluoropiperidin-1-yl)carbonyl]-N-[2-(1H-pyrazol-1-yl)ethyl]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.876469
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4001012
• LogD (pH = 7.4): 1.3989662
• Log P: 1.4002501
• 摩尔折射率: 106.5794 cm^3
• 极化性: 36.61254 Å^3
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.29
• LOG S: -3.66
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 5