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

• ChemBase编号: 641190
• 分子式: C18H22N2O4
• 平均质量: 330.37828
• 单一同位素质量: 330.15795719
• SMILES: c1(C(=O)N2CC(COc3ccc(cc3)OC)CCC2)onc(c1)C
• Canonical SMILES: COc1ccc(cc1)OCC1CCCN(C1)C(=O)c1onc(c1)C
• InChI: InChI=1S/C18H22N2O4/c1-13-10-17(24-19-13)18(21)20-9-3-4-14(11-20)12-23-16-7-5-15(22-2)6-8-16/h5-8,10,14H,3-4,9,11-12H2,1-2H3
• InChIKey: IYTIXEOXRXLSMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6838512
• LogD (pH = 7.4): 1.6838523
• Log P: 1.6838523
• 摩尔折射率: 90.0074 cm^3
• 极化性: 34.059303 Å^3
• 极化表面积: 64.8 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: 5
• 质子供体: 0
• Log P: 1.05
• LOG S: -2.51
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 5