4-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidine-1-carbonyl]benzene-1-sulfonamide

• ChemBase编号: 828679
• 分子式: C18H21N3O4S
• 平均质量: 375.44204
• 单一同位素质量: 375.12527717
• SMILES: S(=O)(=O)(c1ccc(C(=O)N2CCC(c3ncc(cc3)C)(CC2)O)cc1)N
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)c1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C18H21N3O4S/c1-13-2-7-16(20-12-13)18(23)8-10-21(11-9-18)17(22)14-3-5-15(6-4-14)26(19,24)25/h2-7,12,23H,8-11H2,1H3,(H2,19,24,25)
• InChIKey: ZQBDLYNRMPKEBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidine-1-carbonyl]benzene-1-sulfonamide
• IUPAC传统名: 4-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidine-1-carbonyl]benzenesulfonamide
• 别名: 4-{[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]carbonyl}benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.943817
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.40656585
• LogD (pH = 7.4): 0.52233845
• Log P: 0.52516973
• 摩尔折射率: 97.8265 cm^3
• 极化性: 38.03562 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: -0.7
• LOG S: -2.65
• 极化表面积: 113.59 Å^2
• 可自由旋转的化学键: 3