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

• ChemBase编号: 393514
• 分子式: C20H26N2O4
• 平均质量: 358.43144
• 单一同位素质量: 358.18925732
• SMILES: N1(C(=O)CCC(C1)(Cc1cc2c(OCO2)cc1)C)CCN1C(=O)CCC1
• Canonical SMILES: O=C1CCC(CN1CCN1CCCC1=O)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H26N2O4/c1-20(12-15-4-5-16-17(11-15)26-14-25-16)7-6-19(24)22(13-20)10-9-21-8-2-3-18(21)23/h4-5,11H,2-3,6-10,12-14H2,1H3
• InChIKey: KCRDSLQDOGGIAQ-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-oxopyrrolidin-1-yl)ethyl]piperidin-2-one
• IUPAC传统名: 5-(2H-1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-2-one
• 别名: 5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[2-(2-oxopyrrolidin-1-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): 1.5057569
• LogD (pH = 7.4): 1.5057571
• Log P: 1.5057571
• 摩尔折射率: 96.2738 cm^3
• 极化性: 37.713528 Å^3
• 极化表面积: 59.08 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: 2.29
• LOG S: -4.01
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5