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

• ChemBase编号: 766433
• 分子式: C23H32FN3O
• 平均质量: 385.5180832
• 单一同位素质量: 385.25294088
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)N1CC(CCc2ccc(F)cc2)CCC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCCC(C1)CCc1ccc(cc1)F)CC(C)C
• InChI: InChI=1S/C23H32FN3O/c1-4-27-22(15-21(25-27)14-17(2)3)23(28)26-13-5-6-19(16-26)8-7-18-9-11-20(24)12-10-18/h9-12,15,17,19H,4-8,13-14,16H2,1-3H3
• InChIKey: ULXWEQFGOSUSAN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.9203043
• LogD (pH = 7.4): 4.9203825
• Log P: 4.9203835
• 摩尔折射率: 122.9543 cm^3
• 极化性: 42.196133 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.11
• LOG S: -5.52
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 7