4-(benzyloxy)-1-(dimethyl-1,2-oxazole-4-carbonyl)piperidine

• ChemBase编号: 622857
• 分子式: C18H22N2O3
• 平均质量: 314.37888
• 单一同位素质量: 314.16304257
• SMILES: c1(C(=O)N2CCC(CC2)OCc2ccccc2)c(onc1C)C
• Canonical SMILES: Cc1onc(c1C(=O)N1CCC(CC1)OCc1ccccc1)C
• InChI: InChI=1S/C18H22N2O3/c1-13-17(14(2)23-19-13)18(21)20-10-8-16(9-11-20)22-12-15-6-4-3-5-7-15/h3-7,16H,8-12H2,1-2H3
• InChIKey: WFYBIWQTZVDEFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(benzyloxy)-1-(dimethyl-1,2-oxazole-4-carbonyl)piperidine
• IUPAC传统名: 4-(benzyloxy)-1-(dimethyl-1,2-oxazole-4-carbonyl)piperidine
• 别名: 4-(benzyloxy)-1-[(3,5-dimethyl-4-isoxazolyl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6523651
• LogD (pH = 7.4): 1.6523743
• Log P: 1.6523744
• 摩尔折射率: 89.2011 cm^3
• 极化性: 33.291027 Å^3
• 极化表面积: 55.57 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: 4
• 质子供体: 0
• Log P: 1.45
• LOG S: -2.73
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4