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

• ChemBase编号: 593870
• 分子式: C18H22N2O2
• 平均质量: 298.37948
• 单一同位素质量: 298.16812795
• SMILES: c1(C(=O)N2C(CCc3ccccc3)CCCC2)ncoc1C
• Canonical SMILES: O=C(c1ncoc1C)N1CCCCC1CCc1ccccc1
• InChI: InChI=1S/C18H22N2O2/c1-14-17(19-13-22-14)18(21)20-12-6-5-9-16(20)11-10-15-7-3-2-4-8-15/h2-4,7-8,13,16H,5-6,9-12H2,1H3
• InChIKey: IGCPZHRXCUXSJY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1663775
• LogD (pH = 7.4): 3.1663775
• Log P: 3.1663775
• 摩尔折射率: 86.1977 cm^3
• 极化性: 32.669216 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: 2.31
• LOG S: -3.35
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 4