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

• ChemBase编号: 327216
• 分子式: C24H28N2O2S
• 平均质量: 408.55632
• 单一同位素质量: 408.18714915
• SMILES: c1(nc(c(o1)C)CN1CCC(Sc2c(C)cccc2)CC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1oc(c(n1)CN1CCC(CC1)Sc1ccccc1C)C
• InChI: InChI=1S/C24H28N2O2S/c1-17-8-4-7-11-23(17)29-19-12-14-26(15-13-19)16-21-18(2)28-24(25-21)20-9-5-6-10-22(20)27-3/h4-11,19H,12-16H2,1-3H3
• InChIKey: DQBGOXZJPYOQFG-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}-4-[(2-methylphenyl)sulfanyl]piperidine
• IUPAC传统名: 1-{[2-(2-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-[(2-methylphenyl)sulfanyl]piperidine
• 别名: 1-{[2-(2-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-[(2-methylphenyl)thio]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.520904
• LogD (pH = 7.4): 4.2393136
• Log P: 4.7486315
• 摩尔折射率: 130.9219 cm^3
• 极化性: 47.140446 Å^3
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.5
• LOG S: -5.07
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 5