N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]acetamide

• ChemBase编号: 779698
• 分子式: C15H21N7O2S
• 平均质量: 363.43794
• 单一同位素质量: 363.14774395
• SMILES: c1(n(nnn1)C)SCC(=O)NCc1c(N2CC(O)CCC2)nccc1
• Canonical SMILES: OC1CCCN(C1)c1ncccc1CNC(=O)CSc1nnnn1C
• InChI: InChI=1S/C15H21N7O2S/c1-21-15(18-19-20-21)25-10-13(24)17-8-11-4-2-6-16-14(11)22-7-3-5-12(23)9-22/h2,4,6,12,23H,3,5,7-10H2,1H3,(H,17,24)
• InChIKey: ARTHOPXSDPOXHA-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-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]acetamide
• IUPAC传统名: N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]acetamide
• 别名: N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-2-[(1-methyl-1H-tetrazol-5-yl)thio]acetamide

理论计算性质

JChem

• Acid pKa: 14.4940405
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.44650945
• LogD (pH = 7.4): 0.21030468
• Log P: 0.23332632
• 摩尔折射率: 109.4192 cm^3
• 极化性: 35.983036 Å^3
• 极化表面积: 109.06 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.89
• LOG S: -2.4
• 极化表面积: 109.06 Å^2
• 可自由旋转的化学键: 6