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

• ChemBase编号: 698050
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: c1(C(=O)N2CC(CCc3c(C)cccc3)CCC2)c(nco1)C
• Canonical SMILES: Cc1ccccc1CCC1CCCN(C1)C(=O)c1ocnc1C
• InChI: InChI=1S/C19H24N2O2/c1-14-6-3-4-8-17(14)10-9-16-7-5-11-21(12-16)19(22)18-15(2)20-13-23-18/h3-4,6,8,13,16H,5,7,9-12H2,1-2H3
• InChIKey: FSOOKIRSJKUPIK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.0162024
• LogD (pH = 7.4): 3.0162024
• Log P: 3.0162024
• 摩尔折射率: 91.06 cm^3
• 极化性: 34.356815 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: 3.06
• LOG S: -4.42
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 4