4-[2-(morpholin-4-ylmethyl)piperidine-1-carbonyl]benzene-1-sulfonamide

• ChemBase编号: 794381
• 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)N2C(CN3CCOCC3)CCCC2)cc1)N
• Canonical SMILES: O=C(N1CCCCC1CN1CCOCC1)c1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C17H25N3O4S/c18-25(22,23)16-6-4-14(5-7-16)17(21)20-8-2-1-3-15(20)13-19-9-11-24-12-10-19/h4-7,15H,1-3,8-13H2,(H2,18,22,23)
• InChIKey: KLVBISKTQQSRBL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.942713
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.55511194
• LogD (pH = 7.4): 0.5209074
• Log P: 0.5875463
• 摩尔折射率: 95.9935 cm^3
• 极化性: 37.65765 Å^3
• 极化表面积: 92.94 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: 1
• Log P: -0.65
• LOG S: -2.63
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 4