3-{1-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]piperidin-3-yl}benzoic acid

• ChemBase编号: 481933
• 分子式: C17H16F3N3O3
• 平均质量: 367.3224496
• 单一同位素质量: 367.11437605
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)N1CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: OC(=O)c1cccc(c1)C1CCCN(C1)C(=O)c1[nH]nc(c1)C(F)(F)F
• InChI: InChI=1S/C17H16F3N3O3/c18-17(19,20)14-8-13(21-22-14)15(24)23-6-2-5-12(9-23)10-3-1-4-11(7-10)16(25)26/h1,3-4,7-8,12H,2,5-6,9H2,(H,21,22)(H,25,26)
• InChIKey: DCIQZGNPMMKXFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]piperidin-3-yl}benzoic acid
• IUPAC传统名: 3-{1-[5-(trifluoromethyl)-2H-pyrazole-3-carbonyl]piperidin-3-yl}benzoic acid
• 别名: 3-(1-{[3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}piperidin-3-yl)benzoic acid

理论计算性质

JChem

• Acid pKa: 4.0409455
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2950373
• LogD (pH = 7.4): -0.4153407
• Log P: 2.765848
• 摩尔折射率: 88.0612 cm^3
• 极化性: 31.665276 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: 2.03
• LOG S: -3.61
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 4