4-{1-[(3-methyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-3-yl}benzoic acid

• ChemBase编号: 508303
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: n1c([nH]nc1C)CN1CC(c2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: Cc1n[nH]c(n1)CN1CCCC(C1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C16H20N4O2/c1-11-17-15(19-18-11)10-20-8-2-3-14(9-20)12-4-6-13(7-5-12)16(21)22/h4-7,14H,2-3,8-10H2,1H3,(H,21,22)(H,17,18,19)
• InChIKey: LDCAGOASWHYCLP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9060805
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6069046
• LogD (pH = 7.4): -0.8650213
• Log P: -0.61107916
• 摩尔折射率: 85.3784 cm^3
• 极化性: 31.712563 Å^3
• 极化表面积: 82.11 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: 2
• Log P: 1.98
• LOG S: -3.08
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 4