1-(4-fluorobenzoyl)-4-[3-(propan-2-yl)-1H-pyrazol-1-yl]piperidine-4-carboxylic acid

• ChemBase编号: 845509
• 分子式: C19H22FN3O3
• 平均质量: 359.3946832
• 单一同位素质量: 359.1645198
• SMILES: C1(n2nc(cc2)C(C)C)(C(=O)O)CCN(C(=O)c2ccc(cc2)F)CC1
• Canonical SMILES: Fc1ccc(cc1)C(=O)N1CCC(CC1)(C(=O)O)n1ccc(n1)C(C)C
• InChI: InChI=1S/C19H22FN3O3/c1-13(2)16-7-10-23(21-16)19(18(25)26)8-11-22(12-9-19)17(24)14-3-5-15(20)6-4-14/h3-7,10,13H,8-9,11-12H2,1-2H3,(H,25,26)
• InChIKey: OZGYQGMYXIXBMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorobenzoyl)-4-[3-(propan-2-yl)-1H-pyrazol-1-yl]piperidine-4-carboxylic acid
• IUPAC传统名: 1-(4-fluorobenzoyl)-4-(3-isopropylpyrazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-(4-fluorobenzoyl)-4-(3-isopropyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6078122
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7784344
• LogD (pH = 7.4): -0.6304468
• Log P: 2.4804187
• 摩尔折射率: 105.4879 cm^3
• 极化性: 35.574455 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: 2.15
• LOG S: -3.66
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4