1-{[2-(2,4-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(pyrrolidine-1-carbonyl)piperidine

• ChemBase编号: 685342
• 分子式: C21H25F2N3O2
• 平均质量: 389.4389064
• 单一同位素质量: 389.1914835
• SMILES: c1(nc(c(o1)C)CN1CCC(C(=O)N2CCCC2)CC1)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)c1oc(c(n1)CN1CCC(CC1)C(=O)N1CCCC1)C
• InChI: InChI=1S/C21H25F2N3O2/c1-14-19(24-20(28-14)17-5-4-16(22)12-18(17)23)13-25-10-6-15(7-11-25)21(27)26-8-2-3-9-26/h4-5,12,15H,2-3,6-11,13H2,1H3
• InChIKey: LPXPYMOOMFJXKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(2,4-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(pyrrolidine-1-carbonyl)piperidine
• IUPAC传统名: 1-{[2-(2,4-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(pyrrolidine-1-carbonyl)piperidine
• 别名: 1-{[2-(2,4-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(1-pyrrolidinylcarbonyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.48001033
• LogD (pH = 7.4): 2.1545036
• Log P: 2.567059
• 摩尔折射率: 113.0105 cm^3
• 极化性: 39.25037 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.57
• LOG S: -3.39
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4