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

• ChemBase编号: 465520
• 分子式: C17H20F2N2O
• 平均质量: 306.3503064
• 单一同位素质量: 306.15436971
• SMILES: n1c(c(oc1c1cc(cc(c1)F)F)C)CN1C(C)CCCC1
• Canonical SMILES: Fc1cc(F)cc(c1)c1nc(c(o1)C)CN1CCCCC1C
• InChI: InChI=1S/C17H20F2N2O/c1-11-5-3-4-6-21(11)10-16-12(2)22-17(20-16)13-7-14(18)9-15(19)8-13/h7-9,11H,3-6,10H2,1-2H3
• InChIKey: DZVOFAQCJLBKHE-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}-2-methylpiperidine
• IUPAC传统名: 1-{[2-(3,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-methylpiperidine
• 别名: 1-{[2-(3,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-methylpiperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.1053452
• LogD (pH = 7.4): 2.8791924
• Log P: 3.7146823
• 摩尔折射率: 92.0328 cm^3
• 极化性: 31.368126 Å^3
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.99
• LOG S: -3.81
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 3