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

• ChemBase编号: 763694
• 分子式: C23H25FN2O2
• 平均质量: 380.4552032
• 单一同位素质量: 380.19000627
• SMILES: n1c(c(oc1c1cc(c(cc1)F)OC)C)CN1CCC(CC1)c1ccccc1
• Canonical SMILES: COc1cc(ccc1F)c1oc(c(n1)CN1CCC(CC1)c1ccccc1)C
• InChI: InChI=1S/C23H25FN2O2/c1-16-21(25-23(28-16)19-8-9-20(24)22(14-19)27-2)15-26-12-10-18(11-13-26)17-6-4-3-5-7-17/h3-9,14,18H,10-13,15H2,1-2H3
• InChIKey: BBRUSNPIZJCIOK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7961078
• LogD (pH = 7.4): 3.5701587
• Log P: 4.418557
• 摩尔折射率: 118.5044 cm^3
• 极化性: 41.875072 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: 4.62
• LOG S: -5.24
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 4