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

• ChemBase编号: 393601
• 分子式: C23H26N2O
• 平均质量: 346.46534
• 单一同位素质量: 346.20451346
• SMILES: c1(nc(c(o1)C)CN1CC(c2ccccc2)CCC1)c1c(C)cccc1
• Canonical SMILES: Cc1oc(nc1CN1CCCC(C1)c1ccccc1)c1ccccc1C
• InChI: InChI=1S/C23H26N2O/c1-17-9-6-7-13-21(17)23-24-22(18(2)26-23)16-25-14-8-12-20(15-25)19-10-4-3-5-11-19/h3-7,9-11,13,20H,8,12,14-16H2,1-2H3
• InChIKey: MIKPJUWNCCYJNY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.0377324
• LogD (pH = 7.4): 3.75791
• Log P: 5.024902
• 摩尔折射率: 116.789 cm^3
• 极化性: 41.530827 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: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.92
• LOG S: -5.16
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 4