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

• ChemBase编号: 786738
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: n1(c(nn(c1=O)C)C1CN(Cc2ccc(C(=O)O)cc2)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCCN(C1)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C18H24N4O3/c1-3-22-16(19-20(2)18(22)25)15-5-4-10-21(12-15)11-13-6-8-14(9-7-13)17(23)24/h6-9,15H,3-5,10-12H2,1-2H3,(H,23,24)
• InChIKey: GIODYZJHCUTYQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6906464
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.44746938
• LogD (pH = 7.4): -0.5070705
• Log P: -0.44564134
• 摩尔折射率: 95.1487 cm^3
• 极化性: 36.07003 Å^3
• 极化表面积: 76.45 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: 5
• 质子供体: 1
• Log P: 0.32
• LOG S: -3.29
• 极化表面积: 80.36 Å^2
• 可自由旋转的化学键: 5