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

• ChemBase编号: 847732
• 分子式: C18H22N2O3
• 平均质量: 314.37888
• 单一同位素质量: 314.16304257
• SMILES: c1(C(=O)N2CCC(Oc3c(C)cccc3)CC2)c(onc1C)C
• Canonical SMILES: Cc1ccccc1OC1CCN(CC1)C(=O)c1c(C)noc1C
• InChI: InChI=1S/C18H22N2O3/c1-12-6-4-5-7-16(12)22-15-8-10-20(11-9-15)18(21)17-13(2)19-23-14(17)3/h4-7,15H,8-11H2,1-3H3
• InChIKey: IANJKNANBMIBFI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1323385
• LogD (pH = 7.4): 2.1323476
• Log P: 2.1323478
• 摩尔折射率: 89.1384 cm^3
• 极化性: 33.20585 Å^3
• 极化表面积: 55.57 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: 4
• 质子供体: 0
• Log P: 1.87
• LOG S: -3.09
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 3