5-(2H-1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[2-(morpholin-4-yl)ethyl]piperidin-2-one

• ChemBase编号: 500446
• 分子式: C20H28N2O4
• 平均质量: 360.44732
• 单一同位素质量: 360.20490739
• SMILES: N1(C(=O)CCC(C1)(Cc1cc2c(OCO2)cc1)C)CCN1CCOCC1
• Canonical SMILES: O=C1CCC(CN1CCN1CCOCC1)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H28N2O4/c1-20(13-16-2-3-17-18(12-16)26-15-25-17)5-4-19(23)22(14-20)7-6-21-8-10-24-11-9-21/h2-3,12H,4-11,13-15H2,1H3
• InChIKey: IOKKXTNRSKHPQD-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-(morpholin-4-yl)ethyl]piperidin-2-one
• IUPAC传统名: 5-(2H-1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[2-(morpholin-4-yl)ethyl]piperidin-2-one
• 别名: 5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-1-(2-morpholin-4-ylethyl)piperidin-2-one

理论计算性质

JChem

• 摩尔折射率: 98.1818 cm^3
• 极化性: 38.71116 Å^3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0450754
• LogD (pH = 7.4): 1.8060777
• Log P: 1.8333592

Provided by Chembridge

• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: 2.36
• LOG S: -3.82