4-[2-(dimethyl-1,3-thiazol-5-yl)acetyl]-1-(2-methoxyphenyl)-5-methylpiperazin-2-one

• ChemBase编号: 315693
• 分子式: C19H23N3O3S
• 平均质量: 373.46922
• 单一同位素质量: 373.14601261
• SMILES: N1(C(=O)CN(C(=O)Cc2sc(nc2C)C)C(C1)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1CC(C)N(CC1=O)C(=O)Cc1sc(nc1C)C
• InChI: InChI=1S/C19H23N3O3S/c1-12-10-22(15-7-5-6-8-16(15)25-4)19(24)11-21(12)18(23)9-17-13(2)20-14(3)26-17/h5-8,12H,9-11H2,1-4H3
• InChIKey: YALPOMHYBDKQHA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.244423
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1589206
• LogD (pH = 7.4): 1.1607771
• Log P: 1.1608008
• 摩尔折射率: 99.3967 cm^3
• 极化性: 38.338463 Å^3
• 极化表面积: 62.74 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: 2.29
• LOG S: -3.88
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 4