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

• ChemBase编号: 678917
• 分子式: C21H25F2N3O2
• 平均质量: 389.4389064
• 单一同位素质量: 389.1914835
• SMILES: n1c(oc(c1CN1CCC(C(=O)N2CCCC2)CC1)C)c1cc(cc(c1)F)F
• Canonical SMILES: O=C(N1CCCC1)C1CCN(CC1)Cc1nc(oc1C)c1cc(F)cc(c1)F
• InChI: InChI=1S/C21H25F2N3O2/c1-14-19(24-20(28-14)16-10-17(22)12-18(23)11-16)13-25-8-4-15(5-9-25)21(27)26-6-2-3-7-26/h10-12,15H,2-9,13H2,1H3
• InChIKey: KBZYQLYGZVTHAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(3,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(pyrrolidine-1-carbonyl)piperidine
• IUPAC传统名: 1-{[2-(3,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(pyrrolidine-1-carbonyl)piperidine
• 别名: 1-{[2-(3,5-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): 0.44660655
• LogD (pH = 7.4): 2.1326802
• Log P: 2.567059
• 摩尔折射率: 113.0105 cm^3
• 极化性: 39.24842 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: -3.54
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4