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

• ChemBase编号: 701058
• 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)n(ncc1)CCC
• Canonical SMILES: CCCn1nccc1C(=O)N1CCCC(C1)CCc1ccc(cc1)F
• InChI: InChI=1S/C20H26FN3O/c1-2-13-24-19(11-12-22-24)20(25)23-14-3-4-17(15-23)6-5-16-7-9-18(21)10-8-16/h7-12,17H,2-6,13-15H2,1H3
• InChIKey: MYZSNUSGNABYRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-fluorophenyl)ethyl]-1-(1-propyl-1H-pyrazole-5-carbonyl)piperidine
• IUPAC传统名: 3-[2-(4-fluorophenyl)ethyl]-1-(2-propylpyrazole-3-carbonyl)piperidine
• 别名: 3-[2-(4-fluorophenyl)ethyl]-1-[(1-propyl-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): 3.879398
• LogD (pH = 7.4): 3.8794117
• Log P: 3.879412
• 摩尔折射率: 109.1103 cm^3
• 极化性: 36.758896 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.77
• LOG S: -4.07
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6