3-(2-methylphenyl)-1-(5-propyl-1,2-oxazole-3-carbonyl)piperidine

• ChemBase编号: 860965
• 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)noc(c1)CCC
• Canonical SMILES: CCCc1onc(c1)C(=O)N1CCCC(C1)c1ccccc1C
• InChI: InChI=1S/C19H24N2O2/c1-3-7-16-12-18(20-23-16)19(22)21-11-6-9-15(13-21)17-10-5-4-8-14(17)2/h4-5,8,10,12,15H,3,6-7,9,11,13H2,1-2H3
• InChIKey: OQRONTFHPNOZKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methylphenyl)-1-(5-propyl-1,2-oxazole-3-carbonyl)piperidine
• IUPAC传统名: 3-(2-methylphenyl)-1-(5-propyl-1,2-oxazole-3-carbonyl)piperidine
• 别名: 3-(2-methylphenyl)-1-[(5-propyl-3-isoxazolyl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.050851
• LogD (pH = 7.4): 4.050851
• Log P: 4.050851
• 摩尔折射率: 92.0243 cm^3
• 极化性: 34.434875 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: 2.84
• LOG S: -3.9
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 4