5-(2H-1,3-benzodioxol-5-ylmethyl)-1-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-5-methylpiperidin-2-one

• ChemBase编号: 531054
• 分子式: C20H23N3O3S
• 平均质量: 385.47992
• 单一同位素质量: 385.14601261
• SMILES: c12nc(cn1CCS2)CN1C(=O)CCC(C1)(Cc1cc2c(OCO2)cc1)C
• Canonical SMILES: O=C1CCC(CN1Cc1cn2c(n1)SCC2)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H23N3O3S/c1-20(9-14-2-3-16-17(8-14)26-13-25-16)5-4-18(24)23(12-20)11-15-10-22-6-7-27-19(22)21-15/h2-3,8,10H,4-7,9,11-13H2,1H3
• InChIKey: HBNXXGNPUZMENK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2H-1,3-benzodioxol-5-ylmethyl)-1-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-5-methylpiperidin-2-one
• IUPAC传统名: 5-(2H-1,3-benzodioxol-5-ylmethyl)-1-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-5-methylpiperidin-2-one
• 别名: 5-(1,3-benzodioxol-5-ylmethyl)-1-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-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): 2.784064
• LogD (pH = 7.4): 2.8250728
• Log P: 2.825623
• 摩尔折射率: 103.4965 cm^3
• 极化性: 40.36602 Å^3
• 极化表面积: 56.59 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: 2.33
• LOG S: -5.75
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 4