1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-({[(6-hydroxypyrimidin-4-yl)methyl]amino}methyl)piperidin-2-one

• ChemBase编号: 532176
• 分子式: C19H23FN4O4
• 平均质量: 390.4087232
• 单一同位素质量: 390.17033346
• SMILES: C1(=O)N(Cc2c(ccc(c2)OC)F)CCCC1(O)CNCc1cc(ncn1)O
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1=O)(O)CNCc1ncnc(c1)O)F
• InChI: InChI=1S/C19H23FN4O4/c1-28-15-3-4-16(20)13(7-15)10-24-6-2-5-19(27,18(24)26)11-21-9-14-8-17(25)23-12-22-14/h3-4,7-8,12,21,27H,2,5-6,9-11H2,1H3,(H,22,23,25)
• InChIKey: WINPVTVSJYVBMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-({[(6-hydroxypyrimidin-4-yl)methyl]amino}methyl)piperidin-2-one
• IUPAC传统名: 1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-({[(6-hydroxypyrimidin-4-yl)methyl]amino}methyl)piperidin-2-one
• 别名: 1-(2-fluoro-5-methoxybenzyl)-3-hydroxy-3-({[(6-hydroxypyrimidin-4-yl)methyl]amino}methyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 11.615479
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -0.57937235
• LogD (pH = 7.4): 0.6973935
• Log P: 0.8119547
• 摩尔折射率: 100.2782 cm^3
• 极化性: 38.366653 Å^3
• 极化表面积: 107.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: -0.97
• LOG S: -2.53
• 极化表面积: 107.81 Å^2
• 可自由旋转的化学键: 7