N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N,4-dimethylpiperazine-1-carboxamide

• ChemBase编号: 840698
• 分子式: C14H24N4OS
• 平均质量: 296.43156
• 单一同位素质量: 296.16708241
• SMILES: c1(nc(sc1C)C)C(N(C(=O)N1CCN(CC1)C)C)C
• Canonical SMILES: CN1CCN(CC1)C(=O)N(C(c1nc(sc1C)C)C)C
• InChI: InChI=1S/C14H24N4OS/c1-10(13-11(2)20-12(3)15-13)17(5)14(19)18-8-6-16(4)7-9-18/h10H,6-9H2,1-5H3
• InChIKey: VQGIKXSHYVWFKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N,4-dimethylpiperazine-1-carboxamide
• IUPAC传统名: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N,4-dimethylpiperazine-1-carboxamide
• 别名: N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-N,4-dimethyl-1-piperazinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.23436654
• LogD (pH = 7.4): 1.0615968
• Log P: 1.1804175
• 摩尔折射率: 82.0692 cm^3
• 极化性: 31.356785 Å^3
• 极化表面积: 39.68 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: 3
• 质子供体: 0
• Log P: 1.55
• LOG S: -2.69
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 2