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

• ChemBase编号: 781145
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: c1(C(=O)N2CC(COc3cc(ccc3)C)CCC2)c(nc(o1)CC)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)N1CCCC(C1)COc1cccc(c1)C)C
• InChI: InChI=1S/C20H26N2O3/c1-4-18-21-15(3)19(25-18)20(23)22-10-6-8-16(12-22)13-24-17-9-5-7-14(2)11-17/h5,7,9,11,16H,4,6,8,10,12-13H2,1-3H3
• InChIKey: JVMVBRXDTMENGH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7558908
• LogD (pH = 7.4): 2.7558916
• Log P: 2.7558916
• 摩尔折射率: 96.9204 cm^3
• 极化性: 36.883236 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.0
• LOG S: -3.4
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5