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

• ChemBase编号: 393523
• 分子式: C20H24F2N2O2
• 平均质量: 362.4135664
• 单一同位素质量: 362.18058446
• SMILES: c1(C(=O)N2CC(CCc3cc(c(cc3)F)F)CCC2)c(onc1)CCC
• Canonical SMILES: CCCc1oncc1C(=O)N1CCCC(C1)CCc1ccc(c(c1)F)F
• InChI: InChI=1S/C20H24F2N2O2/c1-2-4-19-16(12-23-26-19)20(25)24-10-3-5-15(13-24)7-6-14-8-9-17(21)18(22)11-14/h8-9,11-12,15H,2-7,10,13H2,1H3
• InChIKey: RSTPBXTZAZWYIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.32612
• LogD (pH = 7.4): 4.3261204
• Log P: 4.3261204
• 摩尔折射率: 96.9899 cm^3
• 极化性: 35.6767 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: 3.31
• LOG S: -4.67
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 6