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

• ChemBase编号: 560232
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: N1(C(=O)CCC(C1)(Cc1cc2c(OCO2)cc1)C)Cc1n(cnc1)CC(C)C
• Canonical SMILES: CC(Cn1cncc1CN1CC(C)(CCC1=O)Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C22H29N3O3/c1-16(2)11-25-14-23-10-18(25)12-24-13-22(3,7-6-21(24)26)9-17-4-5-19-20(8-17)28-15-27-19/h4-5,8,10,14,16H,6-7,9,11-13,15H2,1-3H3
• InChIKey: YGGNLZYGNSQOGI-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-(2-methylpropyl)-1H-imidazol-5-yl]methyl}piperidin-2-one
• IUPAC传统名: 5-(2H-1,3-benzodioxol-5-ylmethyl)-5-methyl-1-{[3-(2-methylpropyl)imidazol-4-yl]methyl}piperidin-2-one
• 别名: 5-(1,3-benzodioxol-5-ylmethyl)-1-[(1-isobutyl-1H-imidazol-5-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): 2.5524175
• LogD (pH = 7.4): 2.994837
• Log P: 3.0271988
• 摩尔折射率: 107.174 cm^3
• 极化性: 41.696682 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.23
• LOG S: -6.05
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 6