1-{[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-phenylpiperidine

• ChemBase编号: 482850
• 分子式: C23H25FN2O2
• 平均质量: 380.4552032
• 单一同位素质量: 380.19000627
• SMILES: c1(nc(c(o1)C)CN1CC(c2ccccc2)CCC1)c1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)c1oc(c(n1)CN1CCCC(C1)c1ccccc1)C
• InChI: InChI=1S/C23H25FN2O2/c1-16-22(25-23(28-16)20-11-10-19(27-2)13-21(20)24)15-26-12-6-9-18(14-26)17-7-4-3-5-8-17/h3-5,7-8,10-11,13,18H,6,9,12,14-15H2,1-2H3
• InChIKey: IUKHBHQMCUSJDU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5942546
• LogD (pH = 7.4): 3.3394928
• Log P: 4.496511
• 摩尔折射率: 118.4274 cm^3
• 极化性: 41.878937 Å^3
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.96
• LOG S: -5.04
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 4