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

• ChemBase编号: 600769
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: c1(C(=O)N2CC(c3c(C)cccc3)CCC2)c(nc(o1)CC)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)N1CCCC(C1)c1ccccc1C)C
• InChI: InChI=1S/C19H24N2O2/c1-4-17-20-14(3)18(23-17)19(22)21-11-7-9-15(12-21)16-10-6-5-8-13(16)2/h5-6,8,10,15H,4,7,9,11-12H2,1-3H3
• InChIKey: YSGQCIVHLJPAKF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.9506652
• LogD (pH = 7.4): 2.9506657
• Log P: 2.9506657
• 摩尔折射率: 90.9256 cm^3
• 极化性: 34.35512 Å^3
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.03
• LOG S: -3.21
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 3