2-(dimethyl-1,3-thiazol-5-yl)-1-[3-(2-methoxybenzoyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 826206
• 分子式: C20H24N2O3S
• 平均质量: 372.48116
• 单一同位素质量: 372.15076364
• SMILES: c1(CC(=O)N2CC(C(=O)c3c(OC)cccc3)CCC2)sc(nc1C)C
• Canonical SMILES: COc1ccccc1C(=O)C1CCCN(C1)C(=O)Cc1sc(nc1C)C
• InChI: InChI=1S/C20H24N2O3S/c1-13-18(26-14(2)21-13)11-19(23)22-10-6-7-15(12-22)20(24)16-8-4-5-9-17(16)25-3/h4-5,8-9,15H,6-7,10-12H2,1-3H3
• InChIKey: YQADJACRFPQUET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,3-thiazol-5-yl)-1-[3-(2-methoxybenzoyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(dimethyl-1,3-thiazol-5-yl)-1-[3-(2-methoxybenzoyl)piperidin-1-yl]ethanone
• 别名: {1-[(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-3-piperidinyl}(2-methoxyphenyl)methanone

理论计算性质

JChem

• Acid pKa: 15.925265
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1207764
• LogD (pH = 7.4): 2.122633
• Log P: 2.1226566
• 摩尔折射率: 101.5141 cm^3
• 极化性: 39.01706 Å^3
• 极化表面积: 59.5 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: 4.07
• LOG S: -3.79
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 4