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

• ChemBase编号: 416734
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: n1c([nH]nc1C)CN1CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: Cc1n[nH]c(n1)CN1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C16H20N4O2/c1-11-17-15(19-18-11)10-20-7-3-6-14(9-20)12-4-2-5-13(8-12)16(21)22/h2,4-5,8,14H,3,6-7,9-10H2,1H3,(H,21,22)(H,17,18,19)
• InChIKey: DTHSWMWOFRUZJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(3-methyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-3-yl}benzoic acid
• IUPAC传统名: 3-{1-[(5-methyl-2H-1,2,4-triazol-3-yl)methyl]piperidin-3-yl}benzoic acid
• 别名: 3-{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: 3.7659044
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6344239
• LogD (pH = 7.4): -0.9087632
• Log P: -0.64138407
• 摩尔折射率: 85.3784 cm^3
• 极化性: 31.712465 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