3-[2-(2-fluorophenyl)ethyl]-1-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperidine

• ChemBase编号: 459783
• 分子式: C20H26FN3O
• 平均质量: 343.4383432
• 单一同位素质量: 343.20599069
• SMILES: c1(C(=O)N2CC(CCc3c(F)cccc3)CCC2)cc(n[nH]1)C(C)C
• Canonical SMILES: O=C(c1[nH]nc(c1)C(C)C)N1CCCC(C1)CCc1ccccc1F
• InChI: InChI=1S/C20H26FN3O/c1-14(2)18-12-19(23-22-18)20(25)24-11-5-6-15(13-24)9-10-16-7-3-4-8-17(16)21/h3-4,7-8,12,14-15H,5-6,9-11,13H2,1-2H3,(H,22,23)
• InChIKey: SUVHJNKKDRHTDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2-fluorophenyl)ethyl]-1-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperidine
• IUPAC传统名: 3-[2-(2-fluorophenyl)ethyl]-1-(5-isopropyl-2H-pyrazole-3-carbonyl)piperidine
• 别名: 3-[2-(2-fluorophenyl)ethyl]-1-[(3-isopropyl-1H-pyrazol-5-yl)carbonyl]piperidine

理论计算性质

JChem

• Acid pKa: 9.722616
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.2511716
• LogD (pH = 7.4): 4.2492857
• Log P: 4.251298
• 摩尔折射率: 98.4146 cm^3
• 极化性: 36.76063 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.2
• LOG S: -4.44
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5