4-(4-methoxyphenyl)-3,3-dimethyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide

• ChemBase编号: 708826
• 分子式: C17H23N5O2S
• 平均质量: 361.46182
• 单一同位素质量: 361.157246
• SMILES: n1c(NC(=O)N2CC(N(CC2)c2ccc(cc2)OC)(C)C)snc1C
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1(C)C)C(=O)Nc1snc(n1)C
• InChI: InChI=1S/C17H23N5O2S/c1-12-18-15(25-20-12)19-16(23)21-9-10-22(17(2,3)11-21)13-5-7-14(24-4)8-6-13/h5-8H,9-11H2,1-4H3,(H,18,19,20,23)
• InChIKey: ZYDJSGAOYWIQSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methoxyphenyl)-3,3-dimethyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide
• IUPAC传统名: 4-(4-methoxyphenyl)-3,3-dimethyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide
• 别名: 4-(4-methoxyphenyl)-3,3-dimethyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.229854
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0904794
• LogD (pH = 7.4): 3.1032832
• Log P: 3.1040766
• 摩尔折射率: 100.5793 cm^3
• 极化性: 36.81336 Å^3
• 极化表面积: 70.59 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: 1
• Log P: 2.29
• LOG S: -3.79
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 3