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

• ChemBase编号: 861702
• 分子式: C17H20F2N2O
• 平均质量: 306.3503064
• 单一同位素质量: 306.15436971
• SMILES: c1(nc(c(o1)C)CN1C(C)CCCC1)c1c(c(F)ccc1)F
• Canonical SMILES: CC1CCCCN1Cc1nc(oc1C)c1cccc(c1F)F
• InChI: InChI=1S/C17H20F2N2O/c1-11-6-3-4-9-21(11)10-15-12(2)22-17(20-15)13-7-5-8-14(18)16(13)19/h5,7-8,11H,3-4,6,9-10H2,1-2H3
• InChIKey: PUNNBVBZFONNFY-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}-2-methylpiperidine
• IUPAC传统名: 1-{[2-(2,3-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-methylpiperidine
• 别名: 1-{[2-(2,3-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): 1.1496289
• LogD (pH = 7.4): 2.9219058
• Log P: 3.7146823
• 摩尔折射率: 92.0328 cm^3
• 极化性: 31.370667 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: 3.92
• LOG S: -3.55
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 3