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

• ChemBase编号: 641573
• 分子式: C19H23N3O2S
• 平均质量: 357.46982
• 单一同位素质量: 357.15109799
• SMILES: c1(CC(=O)N2CC(=O)N(Cc3ccc(cc3)C)CC2)sc(nc1C)C
• Canonical SMILES: Cc1ccc(cc1)CN1CCN(CC1=O)C(=O)Cc1sc(nc1C)C
• InChI: InChI=1S/C19H23N3O2S/c1-13-4-6-16(7-5-13)11-21-8-9-22(12-19(21)24)18(23)10-17-14(2)20-15(3)25-17/h4-7H,8-12H2,1-3H3
• InChIKey: PIELYJBEEBSDCW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.416513
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.479953
• LogD (pH = 7.4): 1.4818094
• Log P: 1.4818331
• 摩尔折射率: 98.3909 cm^3
• 极化性: 37.570385 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: 1.99
• LOG S: -3.51
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4