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

• ChemBase编号: 823331
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: c1(nn(cc1)CC)C(=O)N1CC(c2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: CCn1ccc(n1)C(=O)N1CCCC(C1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C18H21N3O3/c1-2-21-11-9-16(19-21)17(22)20-10-3-4-15(12-20)13-5-7-14(8-6-13)18(23)24/h5-9,11,15H,2-4,10,12H2,1H3,(H,23,24)
• InChIKey: IRPGIXLXKBVPPC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.067292
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0034559
• LogD (pH = 7.4): -0.67074925
• Log P: 2.4484825
• 摩尔折射率: 102.1746 cm^3
• 极化性: 34.001167 Å^3
• 极化表面积: 75.43 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: 4
• 质子供体: 1
• Log P: 0.95
• LOG S: -2.4
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4