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

• ChemBase编号: 736019
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: c1(nnn(c1)CC1CN(Cc2nc3c([nH]2)cccc3)CCC1)C(=O)O
• Canonical SMILES: OC(=O)c1nnn(c1)CC1CCCN(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C17H20N6O2/c24-17(25)15-10-23(21-20-15)9-12-4-3-7-22(8-12)11-16-18-13-5-1-2-6-14(13)19-16/h1-2,5-6,10,12H,3-4,7-9,11H2,(H,18,19)(H,24,25)
• InChIKey: IRLDZWHXEXHWQC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.6882098
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.038632
• LogD (pH = 7.4): -1.2219313
• Log P: -1.0417113
• 摩尔折射率: 103.223 cm^3
• 极化性: 36.120117 Å^3
• 极化表面积: 99.93 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: 2
• Log P: -0.8
• LOG S: -2.31
• 极化表面积: 99.93 Å^2
• 可自由旋转的化学键: 5