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

• ChemBase编号: 757627
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: c1(C(=O)N2C(C(=O)N(CC2)Cc2ccc(cc2)C)C)c(nc(s1)NC)C
• Canonical SMILES: CNc1sc(c(n1)C)C(=O)N1CCN(C(=O)C1C)Cc1ccc(cc1)C
• InChI: InChI=1S/C19H24N4O2S/c1-12-5-7-15(8-6-12)11-22-9-10-23(14(3)17(22)24)18(25)16-13(2)21-19(20-4)26-16/h5-8,14H,9-11H2,1-4H3,(H,20,21)
• InChIKey: BHQQWJNVCMSJLC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.8281
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1042106
• LogD (pH = 7.4): 2.104393
• Log P: 2.1043954
• 摩尔折射率: 104.0598 cm^3
• 极化性: 38.601437 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: 3.6
• LOG S: -4.99
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4