4-[1-(1,3-dimethyl-1H-pyrazole-4-carbonyl)piperidin-3-yl]benzoic acid

• ChemBase编号: 688725
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: c1(C(=O)N2CC(c3ccc(C(=O)O)cc3)CCC2)c(nn(c1)C)C
• Canonical SMILES: Cn1nc(c(c1)C(=O)N1CCCC(C1)c1ccc(cc1)C(=O)O)C
• InChI: InChI=1S/C18H21N3O3/c1-12-16(11-20(2)19-12)17(22)21-9-3-4-15(10-21)13-5-7-14(8-6-13)18(23)24/h5-8,11,15H,3-4,9-10H2,1-2H3,(H,23,24)
• InChIKey: QRXHFPBZNVAQPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(1,3-dimethyl-1H-pyrazole-4-carbonyl)piperidin-3-yl]benzoic acid
• IUPAC传统名: 4-[1-(1,3-dimethylpyrazole-4-carbonyl)piperidin-3-yl]benzoic acid
• 别名: 4-{1-[(1,3-dimethyl-1H-pyrazol-4-yl)carbonyl]piperidin-3-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 4.0711536
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.39202565
• LogD (pH = 7.4): -1.2820385
• Log P: 1.8371943
• 摩尔折射率: 102.3895 cm^3
• 极化性: 33.919426 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.5
• LOG S: -2.87
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 3