4-{1-[1-(difluoromethyl)-1H-pyrazole-3-carbonyl]piperidin-3-yl}benzoic acid

• ChemBase编号: 628876
• 分子式: C17H17F2N3O3
• 平均质量: 349.3319864
• 单一同位素质量: 349.12379786
• SMILES: c1(nn(cc1)C(F)F)C(=O)N1CC(c2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: O=C(c1ccn(n1)C(F)F)N1CCCC(C1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C17H17F2N3O3/c18-17(19)22-9-7-14(20-22)15(23)21-8-1-2-13(10-21)11-3-5-12(6-4-11)16(24)25/h3-7,9,13,17H,1-2,8,10H2,(H,24,25)
• InChIKey: RDEXOEVLSSSUFJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0672655
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5734072
• LogD (pH = 7.4): -0.10079893
• Log P: 3.0184326
• 摩尔折射率: 97.4349 cm^3
• 极化性: 31.819359 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: 0.93
• LOG S: -2.54
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4