3-methyl-4-(2-methyl-1,3-thiazole-5-carbonyl)-1-(2-methylpropyl)piperazin-2-one

• ChemBase编号: 692568
• 分子式: C14H21N3O2S
• 平均质量: 295.40044
• 单一同位素质量: 295.13544793
• SMILES: c1(C(=O)N2C(C(=O)N(CC2)CC(C)C)C)sc(nc1)C
• Canonical SMILES: CC(CN1CCN(C(C1=O)C)C(=O)c1cnc(s1)C)C
• InChI: InChI=1S/C14H21N3O2S/c1-9(2)8-16-5-6-17(10(3)13(16)18)14(19)12-7-15-11(4)20-12/h7,9-10H,5-6,8H2,1-4H3
• InChIKey: GRHVVLIUYMBPMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-4-(2-methyl-1,3-thiazole-5-carbonyl)-1-(2-methylpropyl)piperazin-2-one
• IUPAC传统名: 3-methyl-4-(2-methyl-1,3-thiazole-5-carbonyl)-1-(2-methylpropyl)piperazin-2-one
• 别名: 1-isobutyl-3-methyl-4-[(2-methyl-1,3-thiazol-5-yl)carbonyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.624765
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9453512
• LogD (pH = 7.4): 0.94546896
• Log P: 0.94547045
• 摩尔折射率: 78.3323 cm^3
• 极化性: 29.828644 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.16
• LOG S: -2.8
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3