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

• ChemBase编号: 630397
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: N1(C(=O)CCC(C1)(Cc1cc2c(OCO2)cc1)C)Cc1c(cncc1)C
• Canonical SMILES: O=C1CCC(CN1Cc1ccncc1C)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H24N2O3/c1-15-11-22-8-6-17(15)12-23-13-21(2,7-5-20(23)24)10-16-3-4-18-19(9-16)26-14-25-18/h3-4,6,8-9,11H,5,7,10,12-14H2,1-2H3
• InChIKey: RUQXZGFZCDZBRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2H-1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[(3-methylpyridin-4-yl)methyl]piperidin-2-one
• IUPAC传统名: 5-(2H-1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[(3-methylpyridin-4-yl)methyl]piperidin-2-one
• 别名: 5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[(3-methylpyridin-4-yl)methyl]piperidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7778432
• LogD (pH = 7.4): 3.048081
• Log P: 3.0534372
• 摩尔折射率: 98.5851 cm^3
• 极化性: 38.45869 Å^3
• 极化表面积: 51.66 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: 4
• 质子供体: 0
• Log P: 3.22
• LOG S: -3.96
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 4