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

• ChemBase编号: 702819
• 分子式: C18H21N7O2
• 平均质量: 367.40504
• 单一同位素质量: 367.17567295
• SMILES: c1(nnn(c1)CC1CN(Cc2ccc(n3ncnc3)cc2)CCC1)C(=O)O
• Canonical SMILES: OC(=O)c1nnn(c1)CC1CCCN(C1)Cc1ccc(cc1)n1cncn1
• InChI: InChI=1S/C18H21N7O2/c26-18(27)17-11-24(22-21-17)10-15-2-1-7-23(9-15)8-14-3-5-16(6-4-14)25-13-19-12-20-25/h3-6,11-13,15H,1-2,7-10H2,(H,26,27)
• InChIKey: RPACUDYNOAEJQW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9262617
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.0153301
• LogD (pH = 7.4): -1.0212644
• Log P: -1.0148593
• 摩尔折射率: 112.5213 cm^3
• 极化性: 38.01623 Å^3
• 极化表面积: 101.96 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: 7
• 质子供体: 1
• Log P: -0.67
• LOG S: -2.62
• 极化表面积: 101.96 Å^2
• 可自由旋转的化学键: 6