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

• ChemBase编号: 757321
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: c1(nc(nn1C)C)CN1CC(c2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: Cc1nn(c(n1)CN1CCCC(C1)c1ccc(cc1)C(=O)O)C
• InChI: InChI=1S/C17H22N4O2/c1-12-18-16(20(2)19-12)11-21-9-3-4-15(10-21)13-5-7-14(8-6-13)17(22)23/h5-8,15H,3-4,9-11H2,1-2H3,(H,22,23)
• InChIKey: YVSTXKMJJBDXCD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9111724
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.625016
• LogD (pH = 7.4): -0.78724194
• Log P: -0.62493336
• 摩尔折射率: 100.5944 cm^3
• 极化性: 33.470886 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: 2.1
• LOG S: -3.29
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4