1-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-4-[(2-methylphenyl)sulfanyl]piperidine

• ChemBase编号: 770301
• 分子式: C19H24N2O2S
• 平均质量: 344.47106
• 单一同位素质量: 344.15584902
• SMILES: c1(C(=O)N2CCC(Sc3c(C)cccc3)CC2)c(nc(o1)CC)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)N1CCC(CC1)Sc1ccccc1C)C
• InChI: InChI=1S/C19H24N2O2S/c1-4-17-20-14(3)18(23-17)19(22)21-11-9-15(10-12-21)24-16-8-6-5-7-13(16)2/h5-8,15H,4,9-12H2,1-3H3
• InChIKey: FATCCHOSAZMLHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-4-[(2-methylphenyl)sulfanyl]piperidine
• IUPAC传统名: 1-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-4-[(2-methylphenyl)sulfanyl]piperidine
• 别名: 1-[(2-ethyl-4-methyl-1,3-oxazol-5-yl)carbonyl]-4-[(2-methylphenyl)thio]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.8320658
• LogD (pH = 7.4): 2.8320665
• Log P: 2.8320665
• 摩尔折射率: 98.5953 cm^3
• 极化性: 37.40291 Å^3
• 极化表面积: 46.34 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: 2.23
• LOG S: -3.62
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 4