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

• ChemBase编号: 786647
• 分子式: C17H20F2N2O2
• 平均质量: 322.3497064
• 单一同位素质量: 322.14928433
• SMILES: n1c(oc(c1CN1CC(OC)CCC1)C)c1cc(cc(c1)F)F
• Canonical SMILES: COC1CCCN(C1)Cc1nc(oc1C)c1cc(F)cc(c1)F
• InChI: InChI=1S/C17H20F2N2O2/c1-11-16(10-21-5-3-4-15(9-21)22-2)20-17(23-11)12-6-13(18)8-14(19)7-12/h6-8,15H,3-5,9-10H2,1-2H3
• InChIKey: YFOMADQZTNRWMV-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}-3-methoxypiperidine
• IUPAC传统名: 1-{[2-(3,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-methoxypiperidine
• 别名: 1-{[2-(3,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-methoxypiperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.79313105
• LogD (pH = 7.4): 2.4626117
• Log P: 2.8663304
• 摩尔折射率: 93.7267 cm^3
• 极化性: 32.09486 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: 2.84
• LOG S: -3.16
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 3