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

• ChemBase编号: 778362
• 分子式: C22H22F2N2O
• 平均质量: 368.4196864
• 单一同位素质量: 368.17001977
• SMILES: c1(nc(c(o1)C)CN1CCC(CC1)c1ccccc1)c1c(c(F)ccc1)F
• Canonical SMILES: Cc1oc(nc1CN1CCC(CC1)c1ccccc1)c1cccc(c1F)F
• InChI: InChI=1S/C22H22F2N2O/c1-15-20(25-22(27-15)18-8-5-9-19(23)21(18)24)14-26-12-10-17(11-13-26)16-6-3-2-4-7-16/h2-9,17H,10-14H2,1H3
• InChIKey: JBOIUTPGZGXOTD-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}-4-phenylpiperidine
• IUPAC传统名: 1-{[2-(2,3-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-phenylpiperidine
• 别名: 1-{[2-(2,3-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-phenylpiperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.1761746
• LogD (pH = 7.4): 3.947157
• Log P: 4.7189307
• 摩尔折射率: 112.2576 cm^3
• 极化性: 39.01988 Å^3
• 极化表面积: 29.27 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: 3
• 质子供体: 0
• Log P: 4.81
• LOG S: -5.59
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 4