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

• ChemBase编号: 379221
• 分子式: C18H22N2O2
• 平均质量: 298.37948
• 单一同位素质量: 298.16812795
• SMILES: c1(C(=O)N2CCC(CC2)CCc2ccccc2)ncoc1C
• Canonical SMILES: O=C(c1ncoc1C)N1CCC(CC1)CCc1ccccc1
• InChI: InChI=1S/C18H22N2O2/c1-14-17(19-13-22-14)18(21)20-11-9-16(10-12-20)8-7-15-5-3-2-4-6-15/h2-6,13,16H,7-12H2,1H3
• InChIKey: XIXKPJNFMXPCCB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.9588678
• LogD (pH = 7.4): 2.9588678
• Log P: 2.9588678
• 摩尔折射率: 86.4045 cm^3
• 极化性: 32.59402 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: 2.22
• LOG S: -3.27
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 4