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

• ChemBase编号: 752510
• 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(nn(c1C)C)C
• Canonical SMILES: Fc1ccc(cc1)CCC1CCCN(C1)C(=O)c1c(C)nn(c1C)C
• InChI: InChI=1S/C20H26FN3O/c1-14-19(15(2)23(3)22-14)20(25)24-12-4-5-17(13-24)7-6-16-8-10-18(21)11-9-16/h8-11,17H,4-7,12-13H2,1-3H3
• InChIKey: PKVVNUJNLGHBTG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.4105253
• LogD (pH = 7.4): 3.411006
• Log P: 3.411012
• 摩尔折射率: 109.7014 cm^3
• 极化性: 36.60165 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 3.25
• LOG S: -4.48
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4