2-methyl-1-(4-methyl-1,3-thiazol-2-yl)-4-(2-methylphenyl)piperazine

• ChemBase编号: 755062
• 分子式: C16H21N3S
• 平均质量: 287.42304
• 单一同位素质量: 287.14561869
• SMILES: c1(N2C(CN(c3c(C)cccc3)CC2)C)nc(cs1)C
• Canonical SMILES: Cc1csc(n1)N1CCN(CC1C)c1ccccc1C
• InChI: InChI=1S/C16H21N3S/c1-12-6-4-5-7-15(12)18-8-9-19(14(3)10-18)16-17-13(2)11-20-16/h4-7,11,14H,8-10H2,1-3H3
• InChIKey: RJPSTOPQTJHFOZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.2186127
• LogD (pH = 7.4): 4.223871
• Log P: 4.223939
• 摩尔折射率: 85.7684 cm^3
• 极化性: 31.966803 Å^3
• 极化表面积: 19.37 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: 1
• 质子供体: 0
• Log P: 2.92
• LOG S: -5.69
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 2