1-(5-cyclopropyl-3-methyl-1H-pyrazole-4-carbonyl)-3-[2-(2-fluorophenyl)ethyl]piperidine

• ChemBase编号: 853225
• 分子式: C21H26FN3O
• 平均质量: 355.4490432
• 单一同位素质量: 355.20599069
• SMILES: c1(c([nH]nc1C)C1CC1)C(=O)N1CC(CCc2c(F)cccc2)CCC1
• Canonical SMILES: Fc1ccccc1CCC1CCCN(C1)C(=O)c1c(C)n[nH]c1C1CC1
• InChI: InChI=1S/C21H26FN3O/c1-14-19(20(24-23-14)17-10-11-17)21(26)25-12-4-5-15(13-25)8-9-16-6-2-3-7-18(16)22/h2-3,6-7,15,17H,4-5,8-13H2,1H3,(H,23,24)
• InChIKey: CQHMPVDVDBHEFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-cyclopropyl-3-methyl-1H-pyrazole-4-carbonyl)-3-[2-(2-fluorophenyl)ethyl]piperidine
• IUPAC传统名: 1-(3-cyclopropyl-5-methyl-2H-pyrazole-4-carbonyl)-3-[2-(2-fluorophenyl)ethyl]piperidine
• 别名: 1-[(5-cyclopropyl-3-methyl-1H-pyrazol-4-yl)carbonyl]-3-[2-(2-fluorophenyl)ethyl]piperidine

理论计算性质

JChem

• Acid pKa: 11.861506
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.7106068
• LogD (pH = 7.4): 3.7110844
• Log P: 3.7111053
• 摩尔折射率: 101.6788 cm^3
• 极化性: 37.796535 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: 3.99
• LOG S: -5.2
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5