2-(3-hydroxypiperidin-1-yl)-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}acetamide

• ChemBase编号: 568262
• 分子式: C15H21F3N4O2
• 平均质量: 346.3480496
• 单一同位素质量: 346.16166059
• SMILES: C(c1nc(nc(c1)C)CCNC(=O)CN1CC(O)CCC1)(F)(F)F
• Canonical SMILES: OC1CCCN(C1)CC(=O)NCCc1nc(C)cc(n1)C(F)(F)F
• InChI: InChI=1S/C15H21F3N4O2/c1-10-7-12(15(16,17)18)21-13(20-10)4-5-19-14(24)9-22-6-2-3-11(23)8-22/h7,11,23H,2-6,8-9H2,1H3,(H,19,24)
• InChIKey: CGQUTNWSUNHLER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-hydroxypiperidin-1-yl)-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}acetamide
• IUPAC传统名: 2-(3-hydroxypiperidin-1-yl)-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}acetamide
• 别名: 2-(3-hydroxypiperidin-1-yl)-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.543977
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9424575
• LogD (pH = 7.4): 0.57957906
• Log P: 0.81372386
• 摩尔折射率: 81.9753 cm^3
• 极化性: 30.733944 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.9
• LOG S: -2.49
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 6