2-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidine-1-carbonyl]-6-methyl-4H-pyran-4-one

• ChemBase编号: 636045
• 分子式: C21H23NO5
• 平均质量: 369.41102
• 单一同位素质量: 369.15762284
• SMILES: c1(C(=O)N2CC(Cc3cc4c(OCO4)cc3)(CCC2)C)cc(=O)cc(o1)C
• Canonical SMILES: O=c1cc(C)oc(c1)C(=O)N1CCCC(C1)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H23NO5/c1-14-8-16(23)10-19(27-14)20(24)22-7-3-6-21(2,12-22)11-15-4-5-17-18(9-15)26-13-25-17/h4-5,8-10H,3,6-7,11-13H2,1-2H3
• InChIKey: MUZMXXMEZMAMBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidine-1-carbonyl]-6-methyl-4H-pyran-4-one
• IUPAC传统名: 2-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidine-1-carbonyl]-6-methylpyran-4-one
• 别名: 2-{[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]carbonyl}-6-methyl-4H-pyran-4-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.856233
• LogD (pH = 7.4): 2.856234
• Log P: 2.8562343
• 摩尔折射率: 102.1501 cm^3
• 极化性: 38.62627 Å^3
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.74
• LOG S: -5.7
• 极化表面积: 68.98 Å^2
• 可自由旋转的化学键: 3