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

• ChemBase编号: 589562
• 分子式: C16H24N8O
• 平均质量: 344.41476
• 单一同位素质量: 344.20730743
• SMILES: n1nn(cn1)CCCC(=O)NCc1c(N2CCN(CC2)C)nccc1
• Canonical SMILES: CN1CCN(CC1)c1ncccc1CNC(=O)CCCn1cnnn1
• InChI: InChI=1S/C16H24N8O/c1-22-8-10-23(11-9-22)16-14(4-2-6-17-16)12-18-15(25)5-3-7-24-13-19-20-21-24/h2,4,6,13H,3,5,7-12H2,1H3,(H,18,25)
• InChIKey: WUJXLFRYJXIWDV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.184096
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.1659591
• LogD (pH = 7.4): -0.47963646
• Log P: -0.17047593
• 摩尔折射率: 109.0404 cm^3
• 极化性: 35.682007 Å^3
• 极化表面积: 92.07 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: 1
• Log P: -0.87
• LOG S: -2.28
• 极化表面积: 92.07 Å^2
• 可自由旋转的化学键: 7