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

• ChemBase编号: 444300
• 分子式: C20H25N3O3S
• 平均质量: 387.4958
• 单一同位素质量: 387.16166268
• SMILES: c1(n(c(nc1)SC)C)CN1C(=O)CCC(C1)(Cc1cc2c(OCO2)cc1)C
• Canonical SMILES: CSc1ncc(n1C)CN1CC(C)(CCC1=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H25N3O3S/c1-20(9-14-4-5-16-17(8-14)26-13-25-16)7-6-18(24)23(12-20)11-15-10-21-19(27-3)22(15)2/h4-5,8,10H,6-7,9,11-13H2,1-3H3
• InChIKey: OULZCYFRFGEQMP-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-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}piperidin-2-one
• IUPAC传统名: 5-(2H-1,3-benzodioxol-5-ylmethyl)-5-methyl-1-{[3-methyl-2-(methylsulfanyl)imidazol-4-yl]methyl}piperidin-2-one
• 别名: 5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-1-{[1-methyl-2-(methylthio)-1H-imidazol-5-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): 3.00108
• LogD (pH = 7.4): 3.0940092
• Log P: 3.0953627
• 摩尔折射率: 105.662 cm^3
• 极化性: 41.08768 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: 3.11
• LOG S: -5.86
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 5