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

• ChemBase编号: 622853
• 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)noc(c1)C
• Canonical SMILES: Cc1onc(c1)C(=O)N1CCCC(C1)CCc1ccccc1C
• InChI: InChI=1S/C19H24N2O2/c1-14-6-3-4-8-17(14)10-9-16-7-5-11-21(13-16)19(22)18-12-15(2)23-20-18/h3-4,6,8,12,16H,5,7,9-11,13H2,1-2H3
• InChIKey: MRVCVLGZZDERPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-methyl-1,2-oxazole-3-carbonyl)-3-[2-(2-methylphenyl)ethyl]piperidine
• IUPAC传统名: 1-(5-methyl-1,2-oxazole-3-carbonyl)-3-[2-(2-methylphenyl)ethyl]piperidine
• 别名: 1-[(5-methyl-3-isoxazolyl)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): 3.9728968
• LogD (pH = 7.4): 3.972897
• Log P: 3.972897
• 摩尔折射率: 92.1013 cm^3
• 极化性: 34.360466 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: 3.48
• LOG S: -4.96
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 4