4-{[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid

• ChemBase编号: 452278
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: c1(c(n[nH]c1)C(=O)O)CN1CC(C(=O)c2cc(c(c(c2)C)OC)C)CCC1
• Canonical SMILES: COc1c(C)cc(cc1C)C(=O)C1CCCN(C1)Cc1c[nH]nc1C(=O)O
• InChI: InChI=1S/C20H25N3O4/c1-12-7-15(8-13(2)19(12)27-3)18(24)14-5-4-6-23(10-14)11-16-9-21-22-17(16)20(25)26/h7-9,14H,4-6,10-11H2,1-3H3,(H,21,22)(H,25,26)
• InChIKey: WMOFFBKLAROOFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid
• IUPAC传统名: 4-{[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid
• 别名: 4-{[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.801062
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.3867957
• LogD (pH = 7.4): 0.25608552
• Log P: 0.38667443
• 摩尔折射率: 103.7629 cm^3
• 极化性: 38.879223 Å^3
• 极化表面积: 95.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.3
• LOG S: -3.87
• 极化表面积: 95.52 Å^2
• 可自由旋转的化学键: 6