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

• ChemBase编号: 443713
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: c1(n(cnn1)C)CN1CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: OC(=O)c1cccc(c1)C1CCCN(C1)Cc1nncn1C
• InChI: InChI=1S/C16H20N4O2/c1-19-11-17-18-15(19)10-20-7-3-6-14(9-20)12-4-2-5-13(8-12)16(21)22/h2,4-5,8,11,14H,3,6-7,9-10H2,1H3,(H,21,22)
• InChIKey: ZINTUZGHEMVOET-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7624874
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5355839
• LogD (pH = 7.4): -1.7096924
• Log P: -1.5376678
• 摩尔折射率: 85.9602 cm^3
• 极化性: 31.72015 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.85
• LOG S: -2.97
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4