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

• ChemBase编号: 628688
• 分子式: C20H22F2N4O2
• 平均质量: 388.4110864
• 单一同位素质量: 388.1710824
• SMILES: c1(nc(c(o1)C)CN1CCC(Cc2nc(on2)C)CC1)c1c(c(F)ccc1)F
• Canonical SMILES: Cc1onc(n1)CC1CCN(CC1)Cc1nc(oc1C)c1cccc(c1F)F
• InChI: InChI=1S/C20H22F2N4O2/c1-12-17(24-20(27-12)15-4-3-5-16(21)19(15)22)11-26-8-6-14(7-9-26)10-18-23-13(2)28-25-18/h3-5,14H,6-11H2,1-2H3
• InChIKey: PADXDJZSWDLASG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 111.5245 cm^3
• 极化性: 37.839638 Å^3
• 极化表面积: 68.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3890493
• LogD (pH = 7.4): 3.080634
• Log P: 3.5162349

Provided by Chembridge

• 极化表面积: 68.19 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 0
• Log P: 2.46
• LOG S: -3.12