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

• ChemBase编号: 830937
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: c1(C(=O)N2CC(COc3cc(OC)ccc3)CCC2)c(C2CC2)ocn1
• Canonical SMILES: COc1cccc(c1)OCC1CCCN(C1)C(=O)c1ncoc1C1CC1
• InChI: InChI=1S/C20H24N2O4/c1-24-16-5-2-6-17(10-16)25-12-14-4-3-9-22(11-14)20(23)18-19(15-7-8-15)26-13-21-18/h2,5-6,10,13-15H,3-4,7-9,11-12H2,1H3
• InChIKey: MOWMAUOAPIJHOU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.219008
• LogD (pH = 7.4): 2.219008
• Log P: 2.219008
• 摩尔折射率: 96.7769 cm^3
• 极化性: 37.00868 Å^3
• 极化表面积: 64.8 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: 5
• 质子供体: 0
• Log P: 1.72
• LOG S: -3.27
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 6