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

• ChemBase编号: 779434
• 分子式: C17H20F2N2O2
• 平均质量: 322.3497064
• 单一同位素质量: 322.14928433
• SMILES: c1(nc(c(o1)C)CN1CCC(CC1)OC)c1c(ccc(c1)F)F
• Canonical SMILES: COC1CCN(CC1)Cc1nc(oc1C)c1cc(F)ccc1F
• InChI: InChI=1S/C17H20F2N2O2/c1-11-16(10-21-7-5-13(22-2)6-8-21)20-17(23-11)14-9-12(18)3-4-15(14)19/h3-4,9,13H,5-8,10H2,1-2H3
• InChIKey: VYOCWZBIMDOQSU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.24084842
• LogD (pH = 7.4): 1.9421895
• Log P: 2.4089274
• 摩尔折射率: 93.9475 cm^3
• 极化性: 32.100277 Å^3
• 极化表面积: 38.5 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: 1.96
• LOG S: -2.73
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 3