1-[(3,4-difluorophenyl)methyl]-3-{[(1,3-dihydroxypropan-2-yl)amino]methyl}-3-hydroxypiperidin-2-one

• ChemBase编号: 741496
• 分子式: C16H22F2N2O4
• 平均质量: 344.3536864
• 单一同位素质量: 344.15476363
• SMILES: C1(=O)N(Cc2cc(c(cc2)F)F)CCCC1(CNC(CO)CO)O
• Canonical SMILES: OCC(NCC1(O)CCCN(C1=O)Cc1ccc(c(c1)F)F)CO
• InChI: InChI=1S/C16H22F2N2O4/c17-13-3-2-11(6-14(13)18)7-20-5-1-4-16(24,15(20)23)10-19-12(8-21)9-22/h2-3,6,12,19,21-22,24H,1,4-5,7-10H2
• InChIKey: HMQBPFNPJYLMPU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.447639
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -3.051401
• LogD (pH = 7.4): -1.3349599
• Log P: -0.38143593
• 摩尔折射率: 83.2371 cm^3
• 极化性: 32.11697 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: -0.35
• LOG S: -2.72
• 极化表面积: 93.03 Å^2
• 可自由旋转的化学键: 7