1-(dimethyl-1,3-thiazole-5-carbonyl)-4-(2,6-dimethylpyridin-4-yl)piperazine

• ChemBase编号: 375921
• 分子式: C17H22N4OS
• 平均质量: 330.44778
• 单一同位素质量: 330.15143234
• SMILES: c1(C(=O)N2CCN(c3cc(nc(c3)C)C)CC2)c(nc(s1)C)C
• Canonical SMILES: Cc1sc(c(n1)C)C(=O)N1CCN(CC1)c1cc(C)nc(c1)C
• InChI: InChI=1S/C17H22N4OS/c1-11-9-15(10-12(2)18-11)20-5-7-21(8-6-20)17(22)16-13(3)19-14(4)23-16/h9-10H,5-8H2,1-4H3
• InChIKey: KERQFYMQTXOESG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(dimethyl-1,3-thiazole-5-carbonyl)-4-(2,6-dimethylpyridin-4-yl)piperazine
• IUPAC传统名: 1-(dimethyl-1,3-thiazole-5-carbonyl)-4-(2,6-dimethylpyridin-4-yl)piperazine
• 别名: 1-(2,6-dimethyl-4-pyridinyl)-4-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8112797
• LogD (pH = 7.4): -0.5118609
• Log P: 1.100213
• 摩尔折射率: 92.5292 cm^3
• 极化性: 34.492233 Å^3
• 极化表面积: 49.33 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: 0.91
• LOG S: -2.39
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2