2-{3-[(1-methylpiperidin-4-yl)methyl]-5-[(1S)-1-(1H-1,2,3,4-tetrazol-1-yl)ethyl]-1H-1,2,4-triazol-1-yl}acetic acid

• ChemBase编号: 679701
• 分子式: C14H22N8O2
• 平均质量: 334.37688
• 单一同位素质量: 334.18657198
• SMILES: c1(n(nc(n1)CC1CCN(CC1)C)CC(=O)O)[C@@H](n1nnnc1)C
• Canonical SMILES: CN1CCC(CC1)Cc1nn(c(n1)[C@@H](n1cnnn1)C)CC(=O)O
• InChI: InChI=1S/C14H22N8O2/c1-10(22-9-15-18-19-22)14-16-12(17-21(14)8-13(23)24)7-11-3-5-20(2)6-4-11/h9-11H,3-8H2,1-2H3,(H,23,24)/t10-/m0/s1
• InChIKey: FVGGQXIEYMKXNH-JTQLQIEISA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[(1-methylpiperidin-4-yl)methyl]-5-[(1S)-1-(1H-1,2,3,4-tetrazol-1-yl)ethyl]-1H-1,2,4-triazol-1-yl}acetic acid
• IUPAC传统名: {3-[(1-methylpiperidin-4-yl)methyl]-5-[(1S)-1-(1,2,3,4-tetrazol-1-yl)ethyl]-1,2,4-triazol-1-yl}acetic acid
• 别名: {3-[(1-methylpiperidin-4-yl)methyl]-5-[(1S)-1-(1H-tetrazol-1-yl)ethyl]-1H-1,2,4-triazol-1-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.1651793
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -2.875586
• LogD (pH = 7.4): -2.8838913
• Log P: -2.8747542
• 摩尔折射率: 111.056 cm^3
• 极化性: 32.45 Å^3
• 极化表面积: 114.85 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: 8
• 质子供体: 1
• Log P: 0.0
• LOG S: -5.02
• 极化表面积: 114.85 Å^2
• 可自由旋转的化学键: 6