1-(4-methoxyphenyl)-2,2-dimethyl-4-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperazine

• ChemBase编号: 580107
• 分子式: C17H22N4O2S
• 平均质量: 346.44718
• 单一同位素质量: 346.14634696
• SMILES: c1(C(=O)N2CC(N(CC2)c2ccc(cc2)OC)(C)C)c(nns1)C
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1(C)C)C(=O)c1snnc1C
• InChI: InChI=1S/C17H22N4O2S/c1-12-15(24-19-18-12)16(22)20-9-10-21(17(2,3)11-20)13-5-7-14(23-4)8-6-13/h5-8H,9-11H2,1-4H3
• InChIKey: BGTSFKVNWONXKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-2,2-dimethyl-4-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperazine
• IUPAC传统名: 1-(4-methoxyphenyl)-2,2-dimethyl-4-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperazine
• 别名: 1-(4-methoxyphenyl)-2,2-dimethyl-4-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3877547
• LogD (pH = 7.4): 2.4013298
• Log P: 2.4015057
• 摩尔折射率: 95.6722 cm^3
• 极化性: 35.47913 Å^3
• 极化表面积: 58.56 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: 4
• 质子供体: 0
• Log P: 1.51
• LOG S: -3.02
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3