4-(2-fluorophenoxy)-1-[5-(4-methylphenyl)-1H-pyrazole-3-carbonyl]piperidine

• ChemBase编号: 600666
• 分子式: C22H22FN3O2
• 平均质量: 379.4273832
• 单一同位素质量: 379.16960518
• SMILES: c1(n[nH]c(c1)c1ccc(cc1)C)C(=O)N1CCC(Oc2c(F)cccc2)CC1
• Canonical SMILES: Cc1ccc(cc1)c1[nH]nc(c1)C(=O)N1CCC(CC1)Oc1ccccc1F
• InChI: InChI=1S/C22H22FN3O2/c1-15-6-8-16(9-7-15)19-14-20(25-24-19)22(27)26-12-10-17(11-13-26)28-21-5-3-2-4-18(21)23/h2-9,14,17H,10-13H2,1H3,(H,24,25)
• InChIKey: CQBLDIRXWUNJLZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.070667
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8368206
• LogD (pH = 7.4): 3.83593
• Log P: 3.8368335
• 摩尔折射率: 106.5007 cm^3
• 极化性: 41.081017 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: 2.89
• LOG S: -4.43
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4