1-[(dimethyl-1,3-thiazol-5-yl)methyl]-5,5-diphenylpiperidin-2-one

• ChemBase编号: 328907
• 分子式: C23H24N2OS
• 平均质量: 376.51446
• 单一同位素质量: 376.1609344
• SMILES: c1(sc(nc1C)C)CN1CC(CCC1=O)(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C1CCC(CN1Cc1sc(nc1C)C)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H24N2OS/c1-17-21(27-18(2)24-17)15-25-16-23(14-13-22(25)26,19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-12H,13-16H2,1-2H3
• InChIKey: ZGQDQZCFLGVOMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(dimethyl-1,3-thiazol-5-yl)methyl]-5,5-diphenylpiperidin-2-one
• IUPAC传统名: 1-[(dimethyl-1,3-thiazol-5-yl)methyl]-5,5-diphenylpiperidin-2-one
• 别名: 1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5,5-diphenylpiperidin-2-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.8677523
• LogD (pH = 7.4): 3.869337
• Log P: 3.8693573
• 摩尔折射率: 119.947 cm^3
• 极化性: 42.336033 Å^3
• 极化表面积: 33.2 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: 2
• 质子供体: 0
• Log P: 4.31
• LOG S: -6.19
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4