4-[4-hydroxy-4-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]benzene-1-sulfonamide

• ChemBase编号: 664576
• 分子式: C17H25N3O4S
• 平均质量: 367.4631
• 单一同位素质量: 367.1565773
• SMILES: S(=O)(=O)(c1ccc(C(=O)N2CCC(CC2)(CN2CCCC2)O)cc1)N
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)N)N1CCC(CC1)(O)CN1CCCC1
• InChI: InChI=1S/C17H25N3O4S/c18-25(23,24)15-5-3-14(4-6-15)16(21)20-11-7-17(22,8-12-20)13-19-9-1-2-10-19/h3-6,22H,1-2,7-13H2,(H2,18,23,24)
• InChIKey: JRFTZMNSBABFEY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.1616955
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.8858619
• LogD (pH = 7.4): -2.7753189
• Log P: -0.9189109
• 摩尔折射率: 96.2617 cm^3
• 极化性: 37.58759 Å^3
• 极化表面积: 103.94 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: 2
• Log P: -0.33
• LOG S: -2.91
• 极化表面积: 103.94 Å^2
• 可自由旋转的化学键: 4