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

• ChemBase编号: 396689
• 分子式: C23H24F2N2O3
• 平均质量: 414.4450664
• 单一同位素质量: 414.17549908
• SMILES: n1c(oc(c1CN1CCC(Oc2ccc(cc2)OC)CC1)C)c1cc(cc(c1)F)F
• Canonical SMILES: COc1ccc(cc1)OC1CCN(CC1)Cc1nc(oc1C)c1cc(F)cc(c1)F
• InChI: InChI=1S/C23H24F2N2O3/c1-15-22(26-23(29-15)16-11-17(24)13-18(25)12-16)14-27-9-7-21(8-10-27)30-20-5-3-19(28-2)4-6-20/h3-6,11-13,21H,7-10,14H2,1-2H3
• InChIKey: NSNPNUQRIYEAPF-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}-4-(4-methoxyphenoxy)piperidine
• IUPAC传统名: 1-{[2-(3,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(4-methoxyphenoxy)piperidine
• 别名: 1-{[2-(3,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(4-methoxyphenoxy)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0778804
• LogD (pH = 7.4): 3.6568136
• Log P: 3.9422812
• 摩尔折射率: 119.9194 cm^3
• 极化性: 42.32383 Å^3
• 极化表面积: 47.73 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: 5
• 质子供体: 0
• Log P: 4.3
• LOG S: -4.7
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 5