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

• ChemBase编号: 667419
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: c1(C(=O)N2CC(COc3ccc(cc3)C)CCC2)c(C2CC2)ocn1
• Canonical SMILES: Cc1ccc(cc1)OCC1CCCN(C1)C(=O)c1ncoc1C1CC1
• InChI: InChI=1S/C20H24N2O3/c1-14-4-8-17(9-5-14)24-12-15-3-2-10-22(11-15)20(23)18-19(16-6-7-16)25-13-21-18/h4-5,8-9,13,15-16H,2-3,6-7,10-12H2,1H3
• InChIKey: HNJXMJVOHXDBFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-3-(4-methylphenoxymethyl)piperidine
• IUPAC传统名: 1-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-3-(4-methylphenoxymethyl)piperidine
• 别名: 1-[(5-cyclopropyl-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): 2.8901007
• LogD (pH = 7.4): 2.8901007
• Log P: 2.8901007
• 摩尔折射率: 95.3549 cm^3
• 极化性: 36.234447 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: 2.38
• LOG S: -3.71
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5