1-(1-{[2-(2,4-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-3-yl)-3-methylbutan-1-one

• ChemBase编号: 504308
• 分子式: C21H26F2N2O2
• 平均质量: 376.4401464
• 单一同位素质量: 376.19623452
• SMILES: c1(nc(c(o1)C)CN1CC(C(=O)CC(C)C)CCC1)c1c(cc(cc1)F)F
• Canonical SMILES: CC(CC(=O)C1CCCN(C1)Cc1nc(oc1C)c1ccc(cc1F)F)C
• InChI: InChI=1S/C21H26F2N2O2/c1-13(2)9-20(26)15-5-4-8-25(11-15)12-19-14(3)27-21(24-19)17-7-6-16(22)10-18(17)23/h6-7,10,13,15H,4-5,8-9,11-12H2,1-3H3
• InChIKey: AUPFLBDMBWPGAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[2-(2,4-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-3-yl)-3-methylbutan-1-one
• IUPAC传统名: 1-(1-{[2-(2,4-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-3-yl)-3-methylbutan-1-one
• 别名: 1-(1-{[2-(2,4-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-piperidinyl)-3-methyl-1-butanone

理论计算性质

JChem

• Acid pKa: 19.239176
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6769247
• LogD (pH = 7.4): 4.2011294
• Log P: 4.4385085
• 摩尔折射率: 111.0275 cm^3
• 极化性: 38.814953 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: 4
• 质子供体: 0
• Log P: 4.28
• LOG S: -4.3
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 5