6-[1-(1,3-benzothiazole-5-carbonyl)piperidin-4-yl]-2-methylpyrimidin-4-ol

• ChemBase编号: 838432
• 分子式: C18H18N4O2S
• 平均质量: 354.42612
• 单一同位素质量: 354.11504684
• SMILES: C(=O)(N1CCC(c2nc(nc(c2)O)C)CC1)c1cc2ncsc2cc1
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCN(CC1)C(=O)c1ccc2c(c1)ncs2
• InChI: InChI=1S/C18H18N4O2S/c1-11-20-14(9-17(23)21-11)12-4-6-22(7-5-12)18(24)13-2-3-16-15(8-13)19-10-25-16/h2-3,8-10,12H,4-7H2,1H3,(H,20,21,23)
• InChIKey: QKKFBBLGPITLHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[1-(1,3-benzothiazole-5-carbonyl)piperidin-4-yl]-2-methylpyrimidin-4-ol
• IUPAC传统名: 6-[1-(1,3-benzothiazole-5-carbonyl)piperidin-4-yl]-2-methylpyrimidin-4-ol
• 别名: 6-[1-(1,3-benzothiazol-5-ylcarbonyl)-4-piperidinyl]-2-methyl-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 12.000986
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6324556
• LogD (pH = 7.4): 2.6324813
• Log P: 2.6324925
• 摩尔折射率: 95.9713 cm^3
• 极化性: 37.120197 Å^3
• 极化表面积: 79.21 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: 5
• 质子供体: 1
• Log P: -0.29
• LOG S: -2.85
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 2