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

• ChemBase编号: 688888
• 分子式: C18H22N2O3
• 平均质量: 314.37888
• 单一同位素质量: 314.16304257
• SMILES: c1(C(=O)N2CC(COc3ccc(cc3)C)CCC2)ncoc1C
• Canonical SMILES: Cc1ccc(cc1)OCC1CCCN(C1)C(=O)c1ncoc1C
• InChI: InChI=1S/C18H22N2O3/c1-13-5-7-16(8-6-13)22-11-15-4-3-9-20(10-15)18(21)17-14(2)23-12-19-17/h5-8,12,15H,3-4,9-11H2,1-2H3
• InChIKey: NIZMXVPSVDPXEI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4663312
• LogD (pH = 7.4): 2.4663312
• Log P: 2.4663312
• 摩尔折射率: 88.1615 cm^3
• 极化性: 33.283314 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: 1.79
• LOG S: -3.02
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4