(2-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}-1,3-thiazol-4-yl)methanol

• ChemBase编号: 655316
• 分子式: C15H20N4OS
• 平均质量: 304.4105
• 单一同位素质量: 304.13578228
• SMILES: c1(nc(cs1)CO)N1CCN(Cc2ncccc2C)CC1
• Canonical SMILES: OCc1csc(n1)N1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C15H20N4OS/c1-12-3-2-4-16-14(12)9-18-5-7-19(8-6-18)15-17-13(10-20)11-21-15/h2-4,11,20H,5-10H2,1H3
• InChIKey: YFQRYGTWVHXFIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}-1,3-thiazol-4-yl)methanol
• IUPAC传统名: (2-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}-1,3-thiazol-4-yl)methanol
• 别名: (2-{4-[(3-methyl-2-pyridinyl)methyl]-1-piperazinyl}-1,3-thiazol-4-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.989538
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.87114733
• LogD (pH = 7.4): 1.6577806
• Log P: 1.6872681
• 摩尔折射率: 84.4868 cm^3
• 极化性: 32.166252 Å^3
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.48
• LOG S: 0.52
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 4