3-{[(1,3-dihydroxypropan-2-yl)amino]methyl}-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one

• ChemBase编号: 817900
• 分子式: C17H25FN2O5
• 平均质量: 356.3892032
• 单一同位素质量: 356.17475013
• SMILES: C1(=O)N(Cc2c(ccc(c2)OC)F)CCCC1(CNC(CO)CO)O
• Canonical SMILES: OCC(NCC1(O)CCCN(C1=O)Cc1cc(OC)ccc1F)CO
• InChI: InChI=1S/C17H25FN2O5/c1-25-14-3-4-15(18)12(7-14)8-20-6-2-5-17(24,16(20)23)11-19-13(9-21)10-22/h3-4,7,13,19,21-22,24H,2,5-6,8-11H2,1H3
• InChIKey: MMZYVILXQVXCFJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.44761
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -3.351774
• LogD (pH = 7.4): -1.6353331
• Log P: -0.6818091
• 摩尔折射率: 89.4839 cm^3
• 极化性: 34.89918 Å^3
• 极化表面积: 102.26 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 4
• Log P: -0.32
• LOG S: -2.83
• 极化表面积: 102.26 Å^2
• 可自由旋转的化学键: 8