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

• ChemBase编号: 432965
• 分子式: C16H26N2O3
• 平均质量: 294.38924
• 单一同位素质量: 294.1943427
• SMILES: c1(C(=O)N2CC(CCC2)CCCOC)c(nc(o1)CC)C
• Canonical SMILES: COCCCC1CCCN(C1)C(=O)c1oc(nc1C)CC
• InChI: InChI=1S/C16H26N2O3/c1-4-14-17-12(2)15(21-14)16(19)18-9-5-7-13(11-18)8-6-10-20-3/h13H,4-11H2,1-3H3
• InChIKey: VKAXXZSDPMVGEP-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-methoxypropyl)piperidine
• IUPAC传统名: 1-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-3-(3-methoxypropyl)piperidine
• 别名: 1-[(2-ethyl-4-methyl-1,3-oxazol-5-yl)carbonyl]-3-(3-methoxypropyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.399025
• LogD (pH = 7.4): 1.3990257
• Log P: 1.3990257
• 摩尔折射率: 81.6713 cm^3
• 极化性: 31.085361 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.2
• LOG S: -2.83
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 6