N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}ethane-1-sulfonamide

• ChemBase编号: 444291
• 分子式: C13H21N3O3S
• 平均质量: 299.38914
• 单一同位素质量: 299.13036255
• SMILES: S(=O)(=O)(NCc1c(N2CC(O)CCC2)nccc1)CC
• Canonical SMILES: CCS(=O)(=O)NCc1cccnc1N1CCCC(C1)O
• InChI: InChI=1S/C13H21N3O3S/c1-2-20(18,19)15-9-11-5-3-7-14-13(11)16-8-4-6-12(17)10-16/h3,5,7,12,15,17H,2,4,6,8-10H2,1H3
• InChIKey: IVWHHCNGZFLWEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}ethane-1-sulfonamide
• IUPAC传统名: N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}ethanesulfonamide
• 别名: N-{[2-(3-hydroxy-1-piperidinyl)-3-pyridinyl]methyl}ethanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.906981
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.4936302
• LogD (pH = 7.4): 0.15931009
• Log P: 0.18218833
• 摩尔折射率: 78.5373 cm^3
• 极化性: 30.545158 Å^3
• 极化表面积: 82.53 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: 0.3
• LOG S: -2.95
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 3