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

• ChemBase编号: 854842
• 分子式: C20H26FN3O
• 平均质量: 343.4383432
• 单一同位素质量: 343.20599069
• SMILES: c1(C(=O)N2CC(CCc3ccc(F)cc3)CCC2)c(n(nc1)CC)C
• Canonical SMILES: CCn1ncc(c1C)C(=O)N1CCCC(C1)CCc1ccc(cc1)F
• InChI: InChI=1S/C20H26FN3O/c1-3-24-15(2)19(13-22-24)20(25)23-12-4-5-17(14-23)7-6-16-8-10-18(21)11-9-16/h8-11,13,17H,3-7,12,14H2,1-2H3
• InChIKey: XKXLWNAIWFACGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-ethyl-5-methyl-1H-pyrazole-4-carbonyl)-3-[2-(4-fluorophenyl)ethyl]piperidine
• IUPAC传统名: 1-(1-ethyl-5-methylpyrazole-4-carbonyl)-3-[2-(4-fluorophenyl)ethyl]piperidine
• 别名: 1-[(1-ethyl-5-methyl-1H-pyrazol-4-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): 3.6364055
• LogD (pH = 7.4): 3.636449
• Log P: 3.6364498
• 摩尔折射率: 109.8585 cm^3
• 极化性: 36.680164 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: 3.32
• LOG S: -4.54
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5