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

• ChemBase编号: 854639
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: N1(C(=O)CCC(C1)(Cc1cc2c(OCO2)cc1)C)CCc1nc(c[nH]1)C
• Canonical SMILES: O=C1CCC(CN1CCc1[nH]cc(n1)C)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H25N3O3/c1-14-11-21-18(22-14)6-8-23-12-20(2,7-5-19(23)24)10-15-3-4-16-17(9-15)26-13-25-16/h3-4,9,11H,5-8,10,12-13H2,1-2H3,(H,21,22)
• InChIKey: VSAJTHSMIHFYSQ-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-(4-methyl-1H-imidazol-2-yl)ethyl]piperidin-2-one
• IUPAC传统名: 5-(2H-1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[2-(4-methyl-1H-imidazol-2-yl)ethyl]piperidin-2-one
• 别名: 5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[2-(4-methyl-1H-imidazol-2-yl)ethyl]piperidin-2-one

理论计算性质

JChem

• Acid pKa: 14.335591
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2245579
• LogD (pH = 7.4): 2.041335
• Log P: 2.0807676
• 摩尔折射率: 97.2735 cm^3
• 极化性: 38.02586 Å^3
• 极化表面积: 67.45 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: 1
• Log P: 2.78
• LOG S: -5.07
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 5