4-[4-hydroxy-4-(pyridin-3-yl)piperidine-1-carbonyl]benzene-1-sulfonamide

• ChemBase编号: 585110
• 分子式: C17H19N3O4S
• 平均质量: 361.41546
• 单一同位素质量: 361.1096271
• SMILES: S(=O)(=O)(c1ccc(C(=O)N2CCC(CC2)(c2cnccc2)O)cc1)N
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)N)N1CCC(CC1)(O)c1cccnc1
• InChI: InChI=1S/C17H19N3O4S/c18-25(23,24)15-5-3-13(4-6-15)16(21)20-10-7-17(22,8-11-20)14-2-1-9-19-12-14/h1-6,9,12,22H,7-8,10-11H2,(H2,18,23,24)
• InChIKey: GTSGWAPTCJOQSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-hydroxy-4-(pyridin-3-yl)piperidine-1-carbonyl]benzene-1-sulfonamide
• IUPAC传统名: 4-[4-hydroxy-4-(pyridin-3-yl)piperidine-1-carbonyl]benzenesulfonamide
• 别名: 4-[(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)carbonyl]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.943905
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.4285963
• LogD (pH = 7.4): -0.37594143
• Log P: -0.374102
• 摩尔折射率: 93.1573 cm^3
• 极化性: 36.27599 Å^3
• 极化表面积: 113.59 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: 5
• 质子供体: 2
• Log P: -1.16
• LOG S: -2.15
• 极化表面积: 113.59 Å^2
• 可自由旋转的化学键: 3