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

• ChemBase编号: 750285
• 分子式: C20H24FN3O4
• 平均质量: 389.4206632
• 单一同位素质量: 389.17508448
• SMILES: C1(=O)N(Cc2c(ccc(c2)OC)F)CCCC1(O)CNCc1c(nccc1)O
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1=O)(O)CNCc1cccnc1O)F
• InChI: InChI=1S/C20H24FN3O4/c1-28-16-5-6-17(21)15(10-16)12-24-9-3-7-20(27,19(24)26)13-22-11-14-4-2-8-23-18(14)25/h2,4-6,8,10,22,27H,3,7,9,11-13H2,1H3,(H,23,25)
• InChIKey: XMBKTFAMEDEFDJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.432038
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.5580024
• LogD (pH = 7.4): -0.027468646
• Log P: 1.2742474
• 摩尔折射率: 101.9792 cm^3
• 极化性: 39.21803 Å^3
• 极化表面积: 94.92 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: 6
• 质子供体: 3
• Log P: -0.49
• LOG S: -2.93
• 极化表面积: 94.92 Å^2
• 可自由旋转的化学键: 7