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

• ChemBase编号: 330942
• 分子式: C20H26FN3O
• 平均质量: 343.4383432
• 单一同位素质量: 343.20599069
• SMILES: c1(C(=O)N2CC(CCc3c(F)cccc3)CCC2)n(ncc1)CCC
• Canonical SMILES: CCCn1nccc1C(=O)N1CCCC(C1)CCc1ccccc1F
• InChI: InChI=1S/C20H26FN3O/c1-2-13-24-19(11-12-22-24)20(25)23-14-5-6-16(15-23)9-10-17-7-3-4-8-18(17)21/h3-4,7-8,11-12,16H,2,5-6,9-10,13-15H2,1H3
• InChIKey: GDSBLLUWMDZRON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2-fluorophenyl)ethyl]-1-(1-propyl-1H-pyrazole-5-carbonyl)piperidine
• IUPAC传统名: 3-[2-(2-fluorophenyl)ethyl]-1-(2-propylpyrazole-3-carbonyl)piperidine
• 别名: 3-[2-(2-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: 36.76063 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