5-(2H-1,3-benzodioxol-5-ylmethyl)-5-methyl-1-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}piperidin-2-one

• ChemBase编号: 385426
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(n(ccn1)C(C)C)CN1C(=O)CCC(C1)(Cc1cc2c(OCO2)cc1)C
• Canonical SMILES: O=C1CCC(CN1Cc1nccn1C(C)C)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H27N3O3/c1-15(2)24-9-8-22-19(24)12-23-13-21(3,7-6-20(23)25)11-16-4-5-17-18(10-16)27-14-26-17/h4-5,8-10,15H,6-7,11-14H2,1-3H3
• InChIKey: ACJUUVPKORZILB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2H-1,3-benzodioxol-5-ylmethyl)-5-methyl-1-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}piperidin-2-one
• IUPAC传统名: 5-(2H-1,3-benzodioxol-5-ylmethyl)-1-[(1-isopropylimidazol-2-yl)methyl]-5-methylpiperidin-2-one
• 别名: 5-(1,3-benzodioxol-5-ylmethyl)-1-[(1-isopropyl-1H-imidazol-2-yl)methyl]-5-methylpiperidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1896145
• LogD (pH = 7.4): 2.6937442
• Log P: 2.7094438
• 摩尔折射率: 102.0467 cm^3
• 极化性: 39.8581 Å^3
• 极化表面积: 56.59 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: 3.27
• LOG S: -5.53
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 5