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

• ChemBase编号: 613365
• 分子式: C24H28N2O2
• 平均质量: 376.49132
• 单一同位素质量: 376.21507815
• SMILES: c1(nc(c(o1)C)CN1CC(c2cc(ccc2)C)CCC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1nc(c(o1)C)CN1CCCC(C1)c1cccc(c1)C
• InChI: InChI=1S/C24H28N2O2/c1-17-8-6-9-19(14-17)20-10-7-13-26(15-20)16-22-18(2)28-24(25-22)21-11-4-5-12-23(21)27-3/h4-6,8-9,11-12,14,20H,7,10,13,15-16H2,1-3H3
• InChIKey: QQUIKEOGZJYBSM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9480449
• LogD (pH = 7.4): 3.6890585
• Log P: 4.8672304
• 摩尔折射率: 123.2522 cm^3
• 极化性: 44.02381 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: 4.68
• LOG S: -5.22
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 4