1-{[1-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)piperidin-3-yl]methyl}-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase编号: 375067
• 分子式: C16H18N8O2
• 平均质量: 354.36652
• 单一同位素质量: 354.15527186
• SMILES: c1(n(nnn1)c1ccccc1)N1CC(Cn2nnc(c2)C(=O)O)CCC1
• Canonical SMILES: OC(=O)c1nnn(c1)CC1CCCN(C1)c1nnnn1c1ccccc1
• InChI: InChI=1S/C16H18N8O2/c25-15(26)14-11-23(20-17-14)10-12-5-4-8-22(9-12)16-18-19-21-24(16)13-6-2-1-3-7-13/h1-3,6-7,11-12H,4-5,8-10H2,(H,25,26)
• InChIKey: AHVIGVGEGFQSQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)piperidin-3-yl]methyl}-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC传统名: 1-{[1-(1-phenyl-1,2,3,4-tetrazol-5-yl)piperidin-3-yl]methyl}-1,2,3-triazole-4-carboxylic acid
• 别名: 1-{[1-(1-phenyl-1H-tetrazol-5-yl)piperidin-3-yl]methyl}-1H-1,2,3-triazole-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0246189
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -0.23491843
• LogD (pH = 7.4): -1.2662086
• Log P: 2.2054214
• 摩尔折射率: 107.2796 cm^3
• 极化性: 34.975056 Å^3
• 极化表面积: 114.85 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: 7
• 质子供体: 1
• Log P: 0.75
• LOG S: -2.42
• 极化表面积: 114.85 Å^2
• 可自由旋转的化学键: 5