2-methyl-4-(2-methylphenyl)-1-(1,3-thiazole-4-carbonyl)piperazine

• ChemBase编号: 494400
• 分子式: C16H19N3OS
• 平均质量: 301.40656
• 单一同位素质量: 301.12488324
• SMILES: N1(C(=O)c2ncsc2)C(CN(c2c(C)cccc2)CC1)C
• Canonical SMILES: CC1CN(CCN1C(=O)c1ncsc1)c1ccccc1C
• InChI: InChI=1S/C16H19N3OS/c1-12-5-3-4-6-15(12)18-7-8-19(13(2)9-18)16(20)14-10-21-11-17-14/h3-6,10-11,13H,7-9H2,1-2H3
• InChIKey: GLAJJSIPTCFHQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(2-methylphenyl)-1-(1,3-thiazole-4-carbonyl)piperazine
• IUPAC传统名: 2-methyl-4-(2-methylphenyl)-1-(1,3-thiazole-4-carbonyl)piperazine
• 别名: 2-methyl-4-(2-methylphenyl)-1-(1,3-thiazol-4-ylcarbonyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.975665
• LogD (pH = 7.4): 2.9840102
• Log P: 2.9841175
• 摩尔折射率: 85.7748 cm^3
• 极化性: 31.934656 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.75
• LOG S: -2.89
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2