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

• ChemBase编号: 576635
• 分子式: C16H23N7O2
• 平均质量: 345.39952
• 单一同位素质量: 345.19132301
• SMILES: n1nn(cn1)CCCC(=O)NCc1c(N2CC(O)CCC2)nccc1
• Canonical SMILES: OC1CCCN(C1)c1ncccc1CNC(=O)CCCn1cnnn1
• InChI: InChI=1S/C16H23N7O2/c24-14-5-2-8-22(11-14)16-13(4-1-7-17-16)10-18-15(25)6-3-9-23-12-19-20-21-23/h1,4,7,12,14,24H,2-3,5-6,8-11H2,(H,18,25)
• InChIKey: XEBNWXWXQGRCLV-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-(1H-1,2,3,4-tetrazol-1-yl)butanamide
• IUPAC传统名: N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-4-(1,2,3,4-tetrazol-1-yl)butanamide
• 别名: N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-4-(1H-tetrazol-1-yl)butanamide

理论计算性质

JChem

• Acid pKa: 14.662731
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.9219709
• LogD (pH = 7.4): -0.26515478
• Log P: -0.24213299
• 摩尔折射率: 106.4938 cm^3
• 极化性: 34.808445 Å^3
• 极化表面积: 109.06 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: 6
• 质子供体: 2
• Log P: -1.44
• LOG S: -1.8
• 极化表面积: 109.06 Å^2
• 可自由旋转的化学键: 7