N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-4-sulfamoylbutanamide

• ChemBase编号: 400699
• 分子式: C15H24N4O4S
• 平均质量: 356.44046
• 单一同位素质量: 356.15182627
• SMILES: S(=O)(=O)(N)CCCC(=O)NCc1c(N2CC(O)CCC2)nccc1
• Canonical SMILES: OC1CCCN(C1)c1ncccc1CNC(=O)CCCS(=O)(=O)N
• InChI: InChI=1S/C15H24N4O4S/c16-24(22,23)9-3-6-14(21)18-10-12-4-1-7-17-15(12)19-8-2-5-13(20)11-19/h1,4,7,13,20H,2-3,5-6,8-11H2,(H,18,21)(H2,16,22,23)
• InChIKey: RIMJHOZEFFTZIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-4-sulfamoylbutanamide
• IUPAC传统名: N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-4-sulfamoylbutanamide
• 别名: 4-(aminosulfonyl)-N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}butanamide

理论计算性质

JChem

• Acid pKa: 11.700489
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.657743
• LogD (pH = 7.4): -1.000946
• Log P: -0.977905
• 摩尔折射率: 91.1499 cm^3
• 极化性: 35.483463 Å^3
• 极化表面积: 125.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -2.14
• LOG S: -1.28
• 极化表面积: 125.62 Å^2
• 可自由旋转的化学键: 7