2-(3-fluorophenyl)-1-(1-methyl-3-phenyl-1H-pyrazole-5-carbonyl)piperidine

• ChemBase编号: 487811
• 分子式: C22H22FN3O
• 平均质量: 363.4279832
• 单一同位素质量: 363.17469056
• SMILES: c1(C(=O)N2C(c3cc(F)ccc3)CCCC2)n(nc(c1)c1ccccc1)C
• Canonical SMILES: Fc1cccc(c1)C1CCCCN1C(=O)c1cc(nn1C)c1ccccc1
• InChI: InChI=1S/C22H22FN3O/c1-25-21(15-19(24-25)16-8-3-2-4-9-16)22(27)26-13-6-5-12-20(26)17-10-7-11-18(23)14-17/h2-4,7-11,14-15,20H,5-6,12-13H2,1H3
• InChIKey: IBKZDCCYNHUUDH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.4294696
• LogD (pH = 7.4): 4.4294834
• Log P: 4.4294834
• 摩尔折射率: 115.1161 cm^3
• 极化性: 40.40544 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.71
• LOG S: -4.16
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3