1-(2,6-dimethylpyridin-4-yl)-4-(1,3-thiazol-4-ylmethyl)piperazine

• ChemBase编号: 649273
• 分子式: C15H20N4S
• 平均质量: 288.4111
• 单一同位素质量: 288.14086766
• SMILES: N1(c2cc(nc(c2)C)C)CCN(Cc2ncsc2)CC1
• Canonical SMILES: Cc1nc(C)cc(c1)N1CCN(CC1)Cc1ncsc1
• InChI: InChI=1S/C15H20N4S/c1-12-7-15(8-13(2)17-12)19-5-3-18(4-6-19)9-14-10-20-11-16-14/h7-8,10-11H,3-6,9H2,1-2H3
• InChIKey: FYNXZHVBBCMDMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,6-dimethylpyridin-4-yl)-4-(1,3-thiazol-4-ylmethyl)piperazine
• IUPAC传统名: 1-(2,6-dimethylpyridin-4-yl)-4-(1,3-thiazol-4-ylmethyl)piperazine
• 别名: 1-(2,6-dimethylpyridin-4-yl)-4-(1,3-thiazol-4-ylmethyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1420611
• LogD (pH = 7.4): -0.19357778
• Log P: 1.4382149
• 摩尔折射率: 82.8616 cm^3
• 极化性: 31.465048 Å^3
• 极化表面积: 32.26 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: 3
• 质子供体: 0
• Log P: 1.46
• LOG S: -1.54
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 3