1-(2-methoxy-4-methyl-1,3-thiazole-5-carbonyl)-2-methyl-4-(2-methylphenyl)piperazine

• ChemBase编号: 765389
• 分子式: C18H23N3O2S
• 平均质量: 345.45912
• 单一同位素质量: 345.15109799
• SMILES: c1(C(=O)N2C(CN(c3c(C)cccc3)CC2)C)c(nc(s1)OC)C
• Canonical SMILES: COc1nc(c(s1)C(=O)N1CCN(CC1C)c1ccccc1C)C
• InChI: InChI=1S/C18H23N3O2S/c1-12-7-5-6-8-15(12)20-9-10-21(13(2)11-20)17(22)16-14(3)19-18(23-4)24-16/h5-8,13H,9-11H2,1-4H3
• InChIKey: MLUKAQMYVAUILQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxy-4-methyl-1,3-thiazole-5-carbonyl)-2-methyl-4-(2-methylphenyl)piperazine
• IUPAC传统名: 1-(2-methoxy-4-methyl-1,3-thiazole-5-carbonyl)-2-methyl-4-(2-methylphenyl)piperazine
• 别名: 1-[(2-methoxy-4-methyl-1,3-thiazol-5-yl)carbonyl]-2-methyl-4-(2-methylphenyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3802023
• LogD (pH = 7.4): 3.3885481
• Log P: 3.3886557
• 摩尔折射率: 96.4589 cm^3
• 极化性: 36.241676 Å^3
• 极化表面积: 45.67 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: 2.04
• LOG S: -3.46
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 3