5-(2H-1,3-benzodioxol-5-ylmethyl)-5-methyl-1-{[5-(propan-2-yl)-1,2-oxazol-3-yl]methyl}piperidin-2-one

• ChemBase编号: 616390
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: N1(C(=O)CCC(C1)(Cc1cc2c(OCO2)cc1)C)Cc1noc(c1)C(C)C
• Canonical SMILES: CC(c1onc(c1)CN1CC(C)(CCC1=O)Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C21H26N2O4/c1-14(2)18-9-16(22-27-18)11-23-12-21(3,7-6-20(23)24)10-15-4-5-17-19(8-15)26-13-25-17/h4-5,8-9,14H,6-7,10-13H2,1-3H3
• InChIKey: IEFCDNGYCYJKJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2H-1,3-benzodioxol-5-ylmethyl)-5-methyl-1-{[5-(propan-2-yl)-1,2-oxazol-3-yl]methyl}piperidin-2-one
• IUPAC传统名: 5-(2H-1,3-benzodioxol-5-ylmethyl)-1-[(5-isopropyl-1,2-oxazol-3-yl)methyl]-5-methylpiperidin-2-one
• 别名: 5-(1,3-benzodioxol-5-ylmethyl)-1-[(5-isopropylisoxazol-3-yl)methyl]-5-methylpiperidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.290761
• LogD (pH = 7.4): 3.2907622
• Log P: 3.2907622
• 摩尔折射率: 100.7659 cm^3
• 极化性: 39.042587 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: 3.45
• LOG S: -5.67
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 5