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

• ChemBase编号: 599863
• 分子式: C14H22N4O4S
• 平均质量: 342.41388
• 单一同位素质量: 342.1361762
• SMILES: S(=O)(=O)(NCC(=O)NCc1c(N2CC(O)CCC2)nccc1)C
• Canonical SMILES: OC1CCCN(C1)c1ncccc1CNC(=O)CNS(=O)(=O)C
• InChI: InChI=1S/C14H22N4O4S/c1-23(21,22)17-9-13(20)16-8-11-4-2-6-15-14(11)18-7-3-5-12(19)10-18/h2,4,6,12,17,19H,3,5,7-10H2,1H3,(H,16,20)
• InChIKey: RGQBISFWAPYMPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-2-methanesulfonamidoacetamide
• IUPAC传统名: N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-2-methanesulfonamidoacetamide
• 别名: N~1~-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-N~2~-(methylsulfonyl)glycinamide

理论计算性质

JChem

• Acid pKa: 10.149721
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.1119351
• LogD (pH = 7.4): -1.4557977
• Log P: -1.4320921
• 摩尔折射率: 86.4684 cm^3
• 极化性: 33.655945 Å^3
• 极化表面积: 111.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -2.09
• LOG S: -1.22
• 极化表面积: 111.63 Å^2
• 可自由旋转的化学键: 5