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

• ChemBase编号: 691496
• 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)Oc2cnccc2)cc1)N
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)N)N1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C17H19N3O4S/c18-25(22,23)16-5-3-13(4-6-16)17(21)20-10-7-14(8-11-20)24-15-2-1-9-19-12-15/h1-6,9,12,14H,7-8,10-11H2,(H2,18,22,23)
• InChIKey: CBNXRKWBCHRXNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]benzene-1-sulfonamide
• IUPAC传统名: 4-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]benzenesulfonamide
• 别名: 4-{[4-(pyridin-3-yloxy)piperidin-1-yl]carbonyl}benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.943981
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.24355276
• LogD (pH = 7.4): 0.30976233
• Log P: 0.31180778
• 摩尔折射率: 92.915 cm^3
• 极化性: 36.337944 Å^3
• 极化表面积: 102.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.13
• LOG S: -3.26
• 极化表面积: 102.59 Å^2
• 可自由旋转的化学键: 4