5-(2H-1,3-benzodioxol-5-ylmethyl)-5-methyl-1-(1,2-oxazol-5-ylmethyl)piperidin-2-one

• ChemBase编号: 842182
• 分子式: C18H20N2O4
• 平均质量: 328.3624
• 单一同位素质量: 328.14230713
• SMILES: N1(C(=O)CCC(C1)(Cc1cc2c(OCO2)cc1)C)Cc1oncc1
• Canonical SMILES: O=C1CCC(CN1Cc1ccno1)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H20N2O4/c1-18(9-13-2-3-15-16(8-13)23-12-22-15)6-4-17(21)20(11-18)10-14-5-7-19-24-14/h2-3,5,7-8H,4,6,9-12H2,1H3
• InChIKey: MARBZUXFXISJSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2H-1,3-benzodioxol-5-ylmethyl)-5-methyl-1-(1,2-oxazol-5-ylmethyl)piperidin-2-one
• IUPAC传统名: 5-(2H-1,3-benzodioxol-5-ylmethyl)-5-methyl-1-(1,2-oxazol-5-ylmethyl)piperidin-2-one
• 别名: 5-(1,3-benzodioxol-5-ylmethyl)-1-(isoxazol-5-ylmethyl)-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): 2.0422344
• LogD (pH = 7.4): 2.042235
• Log P: 2.042235
• 摩尔折射率: 87.0203 cm^3
• 极化性: 33.613632 Å^3
• 极化表面积: 64.8 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: 5
• 质子供体: 0
• Log P: 2.11
• LOG S: -4.12
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 4