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

• ChemBase编号: 501413
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: c1(C(=O)N2CC(c3ccc(C(=O)O)cc3)CCC2)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: O=C(c1c[nH]nc1C1CCCCC1)N1CCCC(C1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C22H27N3O3/c26-21(19-13-23-24-20(19)16-5-2-1-3-6-16)25-12-4-7-18(14-25)15-8-10-17(11-9-15)22(27)28/h8-11,13,16,18H,1-7,12,14H2,(H,23,24)(H,27,28)
• InChIKey: NDUSQHUTWKKMJT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0702267
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3818924
• LogD (pH = 7.4): 0.7077238
• Log P: 3.8270204
• 摩尔折射率: 108.3757 cm^3
• 极化性: 40.62208 Å^3
• 极化表面积: 86.29 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: 2
• Log P: 3.71
• LOG S: -5.15
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 4