1-[(2,3-difluorophenyl)methyl]-3-{[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl}-3-hydroxypiperidin-2-one

• ChemBase编号: 499431
• 分子式: C17H24F2N2O4
• 平均质量: 358.3802664
• 单一同位素质量: 358.1704137
• SMILES: C1(=O)N(Cc2c(c(F)ccc2)F)CCCC1(CNC(CO)(CO)C)O
• Canonical SMILES: OCC(NCC1(O)CCCN(C1=O)Cc1cccc(c1F)F)(CO)C
• InChI: InChI=1S/C17H24F2N2O4/c1-16(10-22,11-23)20-9-17(25)6-3-7-21(15(17)24)8-12-4-2-5-13(18)14(12)19/h2,4-5,20,22-23,25H,3,6-11H2,1H3
• InChIKey: QGSHTCAWJSGOBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,3-difluorophenyl)methyl]-3-{[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl}-3-hydroxypiperidin-2-one
• IUPAC传统名: 1-[(2,3-difluorophenyl)methyl]-3-{[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl}-3-hydroxypiperidin-2-one
• 别名: 1-(2,3-difluorobenzyl)-3-hydroxy-3-({[2-hydroxy-1-(hydroxymethyl)-1-methylethyl]amino}methyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.444703
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -2.833434
• LogD (pH = 7.4): -1.1331155
• Log P: -0.10085927
• 摩尔折射率: 87.8753 cm^3
• 极化性: 33.935898 Å^3
• 极化表面积: 93.03 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: 5
• 质子供体: 4
• Log P: 0.0
• LOG S: -3.12
• 极化表面积: 93.03 Å^2
• 可自由旋转的化学键: 7