3-[2-(4-fluorophenyl)ethyl]-1-(5-propyl-1,2-oxazole-3-carbonyl)piperidine

• ChemBase编号: 493210
• 分子式: C20H25FN2O2
• 平均质量: 344.4231032
• 单一同位素质量: 344.19000627
• SMILES: c1(C(=O)N2CC(CCc3ccc(F)cc3)CCC2)noc(c1)CCC
• Canonical SMILES: CCCc1onc(c1)C(=O)N1CCCC(C1)CCc1ccc(cc1)F
• InChI: InChI=1S/C20H25FN2O2/c1-2-4-18-13-19(22-25-18)20(24)23-12-3-5-16(14-23)7-6-15-8-10-17(21)11-9-15/h8-11,13,16H,2-7,12,14H2,1H3
• InChIKey: KAGNZALMOTZBKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-fluorophenyl)ethyl]-1-(5-propyl-1,2-oxazole-3-carbonyl)piperidine
• IUPAC传统名: 3-[2-(4-fluorophenyl)ethyl]-1-(5-propyl-1,2-oxazole-3-carbonyl)piperidine
• 别名: 3-[2-(4-fluorophenyl)ethyl]-1-[(5-propyl-3-isoxazolyl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.5692687
• LogD (pH = 7.4): 4.5692687
• Log P: 4.5692687
• 摩尔折射率: 96.4015 cm^3
• 极化性: 35.95607 Å^3
• 极化表面积: 46.34 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: 3
• 质子供体: 0
• Log P: 3.34
• LOG S: -4.56
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 6