N1,N1-dimethyl-N4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1,4-dicarboxamide

• ChemBase编号: 409364
• 分子式: C16H20N6O2S
• 平均质量: 360.434
• 单一同位素质量: 360.13684491
• SMILES: n1c(NC(=O)N2CCN(C(=O)N(C)C)CC2)snc1c1ccccc1
• Canonical SMILES: CN(C(=O)N1CCN(CC1)C(=O)Nc1snc(n1)c1ccccc1)C
• InChI: InChI=1S/C16H20N6O2S/c1-20(2)16(24)22-10-8-21(9-11-22)15(23)18-14-17-13(19-25-14)12-6-4-3-5-7-12/h3-7H,8-11H2,1-2H3,(H,17,18,19,23)
• InChIKey: URPJKQBIASSJLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N1,N1-dimethyl-N4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1,4-dicarboxamide
• IUPAC传统名: N1,N1-dimethyl-N4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1,4-dicarboxamide
• 别名: N,N-dimethyl-N'-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1,4-dicarboxamide

理论计算性质

JChem

• Acid pKa: 10.215672
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0955505
• LogD (pH = 7.4): 2.0949194
• Log P: 2.0955598
• 摩尔折射率: 108.0886 cm^3
• 极化性: 36.26948 Å^3
• 极化表面积: 81.67 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: 4
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.8
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 2