4-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-1-(4-methylphenyl)piperazin-2-one

• ChemBase编号: 786239
• 分子式: C18H21N3O2S
• 平均质量: 343.44324
• 单一同位素质量: 343.13544793
• SMILES: N1(C(=O)CN(C(=O)CCc2c(ncs2)C)CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)CCc1scnc1C
• InChI: InChI=1S/C18H21N3O2S/c1-13-3-5-15(6-4-13)21-10-9-20(11-18(21)23)17(22)8-7-16-14(2)19-12-24-16/h3-6,12H,7-11H2,1-2H3
• InChIKey: DRQLFEFKTYWJQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-1-(4-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-1-(4-methylphenyl)piperazin-2-one
• 别名: 1-(4-methylphenyl)-4-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.306018
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.736489
• LogD (pH = 7.4): 1.7368182
• Log P: 1.7368224
• 摩尔折射率: 93.8702 cm^3
• 极化性: 35.80413 Å^3
• 极化表面积: 53.51 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: 3
• 质子供体: 0
• Log P: 1.82
• LOG S: -3.26
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4