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

• ChemBase编号: 605311
• 分子式: C21H28FN3O
• 平均质量: 357.4649232
• 单一同位素质量: 357.22164075
• SMILES: c1(C(=O)N2C(c3ccc(cc3)F)CCCC2)n(nc(c1)CC(C)C)CC
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCCCC1c1ccc(cc1)F)CC(C)C
• InChI: InChI=1S/C21H28FN3O/c1-4-25-20(14-18(23-25)13-15(2)3)21(26)24-12-6-5-7-19(24)16-8-10-17(22)11-9-16/h8-11,14-15,19H,4-7,12-13H2,1-3H3
• InChIKey: JPCDUIKVKBLIPS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.3166313
• LogD (pH = 7.4): 4.3167086
• Log P: 4.3167095
• 摩尔折射率: 113.4685 cm^3
• 极化性: 38.589733 Å^3
• 极化表面积: 38.13 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: 0
• Log P: 3.21
• LOG S: -4.55
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5