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

• ChemBase编号: 594037
• 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[nH]c1)CCC
• Canonical SMILES: CCCc1n[nH]cc1C(=O)N1CCCC(C1)CCc1ccc(cc1)F
• InChI: InChI=1S/C20H26FN3O/c1-2-4-19-18(13-22-23-19)20(25)24-12-3-5-16(14-24)7-6-15-8-10-17(21)11-9-15/h8-11,13,16H,2-7,12,14H2,1H3,(H,22,23)
• InChIKey: GDCQRFFRCUMGDZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.471756
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.232729
• LogD (pH = 7.4): 4.2328405
• Log P: 4.232879
• 摩尔折射率: 98.5636 cm^3
• 极化性: 36.7578 Å^3
• 极化表面积: 48.99 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: 1
• Log P: 4.0
• LOG S: -5.12
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 6