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

• ChemBase编号: 748516
• 分子式: C18H22N4O2S
• 平均质量: 358.45788
• 单一同位素质量: 358.14634696
• SMILES: c1(C(=O)N2CC(=O)N(Cc3cc(ccc3)C)CC2)c(nc(s1)NC)C
• Canonical SMILES: CNc1nc(c(s1)C(=O)N1CCN(C(=O)C1)Cc1cccc(c1)C)C
• InChI: InChI=1S/C18H22N4O2S/c1-12-5-4-6-14(9-12)10-21-7-8-22(11-15(21)23)17(24)16-13(2)20-18(19-3)25-16/h4-6,9H,7-8,10-11H2,1-3H3,(H,19,20)
• InChIKey: DHDQNFJDGOSKIU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.830398
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5354451
• LogD (pH = 7.4): 1.5356288
• Log P: 1.5356312
• 摩尔折射率: 99.5659 cm^3
• 极化性: 36.767086 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: 3.08
• LOG S: -3.77
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 3