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

• ChemBase编号: 492506
• 分子式: C20H25N3O2S
• 平均质量: 371.4964
• 单一同位素质量: 371.16674806
• SMILES: c1(CC(=O)N2CC(=O)N(Cc3cc(cc(c3)C)C)CC2)sc(nc1C)C
• Canonical SMILES: Cc1sc(c(n1)C)CC(=O)N1CCN(C(=O)C1)Cc1cc(C)cc(c1)C
• InChI: InChI=1S/C20H25N3O2S/c1-13-7-14(2)9-17(8-13)11-22-5-6-23(12-20(22)25)19(24)10-18-15(3)21-16(4)26-18/h7-9H,5-6,10-12H2,1-4H3
• InChIKey: OPGOMLDHBJGFJN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.416512
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9933743
• LogD (pH = 7.4): 1.9952308
• Log P: 1.9952545
• 摩尔折射率: 103.4321 cm^3
• 极化性: 39.3317 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: 2.45
• LOG S: -4.0
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4