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

• ChemBase编号: 352976
• 分子式: C14H20N8O
• 平均质量: 316.3616
• 单一同位素质量: 316.1760073
• SMILES: n1nn(cn1)CC(=O)NCc1c(N2CCN(CC2)C)nccc1
• Canonical SMILES: CN1CCN(CC1)c1ncccc1CNC(=O)Cn1cnnn1
• InChI: InChI=1S/C14H20N8O/c1-20-5-7-21(8-6-20)14-12(3-2-4-15-14)9-16-13(23)10-22-11-17-18-19-22/h2-4,11H,5-10H2,1H3,(H,16,23)
• InChIKey: OUNXKPKIYYAXCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-2-(1H-1,2,3,4-tetrazol-1-yl)acetamide
• IUPAC传统名: N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-2-(1,2,3,4-tetrazol-1-yl)acetamide
• 别名: N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-2-(1H-tetrazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.709033
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.6916308
• LogD (pH = 7.4): -1.0053097
• Log P: -0.6961499
• 摩尔折射率: 99.586 cm^3
• 极化性: 32.01585 Å^3
• 极化表面积: 92.07 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: 6
• 质子供体: 1
• Log P: -1.16
• LOG S: -1.83
• 极化表面积: 92.07 Å^2
• 可自由旋转的化学键: 5