1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-({[(6-hydroxypyrimidin-4-yl)methyl]amino}methyl)piperidin-2-one

• ChemBase编号: 449107
• 分子式: C18H20F2N4O3
• 平均质量: 378.3732064
• 单一同位素质量: 378.15034696
• SMILES: C1(=O)N(Cc2c(c(F)ccc2)F)CCCC1(O)CNCc1cc(ncn1)O
• Canonical SMILES: Oc1ncnc(c1)CNCC1(O)CCCN(C1=O)Cc1cccc(c1F)F
• InChI: InChI=1S/C18H20F2N4O3/c19-14-4-1-3-12(16(14)20)9-24-6-2-5-18(27,17(24)26)10-21-8-13-7-15(25)23-11-22-13/h1,3-4,7,11,21,27H,2,5-6,8-10H2,(H,22,23,25)
• InChIKey: SZUHWTSQDKZBPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-({[(6-hydroxypyrimidin-4-yl)methyl]amino}methyl)piperidin-2-one
• IUPAC传统名: 1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-({[(6-hydroxypyrimidin-4-yl)methyl]amino}methyl)piperidin-2-one
• 别名: 1-(2,3-difluorobenzyl)-3-hydroxy-3-({[(6-hydroxypyrimidin-4-yl)methyl]amino}methyl)piperidin-2-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.27899918
• LogD (pH = 7.4): 0.9977667
• Log P: 1.1123279
• 摩尔折射率: 94.0314 cm^3
• 极化性: 35.573715 Å^3
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 11.615479

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -1.0
• LOG S: -2.42
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 6