3-(2-methylphenyl)-1-[3-(propan-2-yl)-1,2-oxazole-5-carbonyl]piperidine

• ChemBase编号: 327219
• 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)cc(no1)C(C)C
• Canonical SMILES: O=C(c1onc(c1)C(C)C)N1CCCC(C1)c1ccccc1C
• InChI: InChI=1S/C19H24N2O2/c1-13(2)17-11-18(23-20-17)19(22)21-10-6-8-15(12-21)16-9-5-4-7-14(16)3/h4-5,7,9,11,13,15H,6,8,10,12H2,1-3H3
• InChIKey: AOBURNRVWTUHLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methylphenyl)-1-[3-(propan-2-yl)-1,2-oxazole-5-carbonyl]piperidine
• IUPAC传统名: 1-(3-isopropyl-1,2-oxazole-5-carbonyl)-3-(2-methylphenyl)piperidine
• 别名: 1-[(3-isopropyl-5-isoxazolyl)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): 3.7932408
• LogD (pH = 7.4): 3.7932413
• Log P: 3.7932413
• 摩尔折射率: 91.792 cm^3
• 极化性: 34.43209 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: 3.5
• LOG S: -5.24
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 2