2-(2-methyl-1,3-thiazol-4-yl)-1-[4-(pyrimidin-2-yloxy)piperidin-1-yl]ethan-1-one

• ChemBase编号: 569878
• 分子式: C15H18N4O2S
• 平均质量: 318.39402
• 单一同位素质量: 318.11504684
• SMILES: C(=O)(N1CCC(Oc2ncccn2)CC1)Cc1nc(sc1)C
• Canonical SMILES: O=C(N1CCC(CC1)Oc1ncccn1)Cc1csc(n1)C
• InChI: InChI=1S/C15H18N4O2S/c1-11-18-12(10-22-11)9-14(20)19-7-3-13(4-8-19)21-15-16-5-2-6-17-15/h2,5-6,10,13H,3-4,7-9H2,1H3
• InChIKey: FZBOASFTNMAAPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-1,3-thiazol-4-yl)-1-[4-(pyrimidin-2-yloxy)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2-methyl-1,3-thiazol-4-yl)-1-[4-(pyrimidin-2-yloxy)piperidin-1-yl]ethanone
• 别名: 2-({1-[(2-methyl-1,3-thiazol-4-yl)acetyl]piperidin-4-yl}oxy)pyrimidine

理论计算性质

JChem

• LogD (pH = 7.4): 0.82658106
• Log P: 0.82659835
• 摩尔折射率: 82.8528 cm^3
• 极化性: 31.783283 Å^3
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8252307

Provided by Chembridge

• Log P: 0.81
• LOG S: -2.21
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0