5-(2H-1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]piperidin-2-one

• ChemBase编号: 650953
• 分子式: C19H24N2O5
• 平均质量: 360.40426
• 单一同位素质量: 360.16852188
• SMILES: N1(C(=O)CCC(C1)(Cc1cc2c(OCO2)cc1)C)CCN1C(=O)OCC1
• Canonical SMILES: O=C1CCC(CN1CCN1CCOC1=O)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H24N2O5/c1-19(11-14-2-3-15-16(10-14)26-13-25-15)5-4-17(22)21(12-19)7-6-20-8-9-24-18(20)23/h2-3,10H,4-9,11-13H2,1H3
• InChIKey: UWMZVOVHLAOXAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2H-1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]piperidin-2-one
• IUPAC传统名: 5-(2H-1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]piperidin-2-one
• 别名: 5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]piperidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7265201
• LogD (pH = 7.4): 1.7265203
• Log P: 1.7265203
• 摩尔折射率: 93.0331 cm^3
• 极化性: 36.601444 Å^3
• 极化表面积: 68.31 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: 2.3
• LOG S: -4.34
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 5