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

• ChemBase编号: 661257
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: c1(C(=O)N2CCC(CC2)Oc2ccc(cc2)C)c(onc1CC)C
• Canonical SMILES: CCc1noc(c1C(=O)N1CCC(CC1)Oc1ccc(cc1)C)C
• InChI: InChI=1S/C19H24N2O3/c1-4-17-18(14(3)24-20-17)19(22)21-11-9-16(10-12-21)23-15-7-5-13(2)6-8-15/h5-8,16H,4,9-12H2,1-3H3
• InChIKey: WRDRSUXYJOPZQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8328767
• LogD (pH = 7.4): 2.8328836
• Log P: 2.8328836
• 摩尔折射率: 93.7653 cm^3
• 极化性: 35.04124 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: 2.4
• LOG S: -3.64
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4