1-[(3,5-dimethylphenyl)methyl]-4-[2-(methylamino)-1,3-thiazole-4-carbonyl]piperazin-2-one

• ChemBase编号: 862965
• 分子式: C18H22N4O2S
• 平均质量: 358.45788
• 单一同位素质量: 358.14634696
• SMILES: c1(nc(sc1)NC)C(=O)N1CC(=O)N(Cc2cc(cc(c2)C)C)CC1
• Canonical SMILES: CNc1scc(n1)C(=O)N1CCN(C(=O)C1)Cc1cc(C)cc(c1)C
• InChI: InChI=1S/C18H22N4O2S/c1-12-6-13(2)8-14(7-12)9-21-4-5-22(10-16(21)23)17(24)15-11-25-18(19-3)20-15/h6-8,11H,4-5,9-10H2,1-3H3,(H,19,20)
• InChIKey: JUTDORJPCHSTFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,5-dimethylphenyl)methyl]-4-[2-(methylamino)-1,3-thiazole-4-carbonyl]piperazin-2-one
• IUPAC传统名: 1-[(3,5-dimethylphenyl)methyl]-4-[2-(methylamino)-1,3-thiazole-4-carbonyl]piperazin-2-one
• 别名: 1-(3,5-dimethylbenzyl)-4-{[2-(methylamino)-1,3-thiazol-4-yl]carbonyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 16.203924
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1710856
• LogD (pH = 7.4): 2.1710932
• Log P: 2.1710932
• 摩尔折射率: 99.8595 cm^3
• 极化性: 36.769096 Å^3
• 极化表面积: 65.54 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: 1
• Log P: 0.4
• LOG S: -2.15
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4