2-(4-fluorophenyl)-1-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]piperidine

• ChemBase编号: 705163
• 分子式: C22H22FN3O2
• 平均质量: 379.4273832
• 单一同位素质量: 379.16960518
• SMILES: c1(C(=O)N2C(c3ccc(cc3)F)CCCC2)cc(n[nH]1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1n[nH]c(c1)C(=O)N1CCCCC1c1ccc(cc1)F
• InChI: InChI=1S/C22H22FN3O2/c1-28-18-11-7-15(8-12-18)19-14-20(25-24-19)22(27)26-13-3-2-4-21(26)16-5-9-17(23)10-6-16/h5-12,14,21H,2-4,13H2,1H3,(H,24,25)
• InChIKey: HIKVLLIVMSHKRG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.421964
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.148064
• LogD (pH = 7.4): 4.1441274
• Log P: 4.148136
• 摩尔折射率: 106.3633 cm^3
• 极化性: 41.15669 Å^3
• 极化表面积: 58.22 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: 3
• 质子供体: 1
• Log P: 2.68
• LOG S: -4.25
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4