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

• ChemBase编号: 848523
• 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)c2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)C(=O)N1CCC(CC1)(C(=O)O)n1ccc(n1)C(C)C
• InChI: InChI=1S/C19H22FN3O3/c1-13(2)16-6-9-23(21-16)19(18(25)26)7-10-22(11-8-19)17(24)14-4-3-5-15(20)12-14/h3-6,9,12-13H,7-8,10-11H2,1-2H3,(H,25,26)
• InChIKey: FNXGZJFEOZSFCE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7477517
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9343141
• LogD (pH = 7.4): -0.5722811
• Log P: 2.5175114
• 摩尔折射率: 105.4879 cm^3
• 极化性: 35.57514 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: 2.18
• LOG S: -3.68
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4