2,6-dihydroxy-N-[1-(pyridin-3-yl)pentyl]benzamide

• ChemBase ID: 409019
• Molecular Formular: C17H20N2O3
• Molecular Mass: 300.3523
• Monoisotopic Mass: 300.14739251
• SMILES: C(=O)(c1c(O)cccc1O)NC(c1cnccc1)CCCC
• Canonical SMILES: CCCCC(c1cccnc1)NC(=O)c1c(O)cccc1O
• InChI: InChI=1S/C17H20N2O3/c1-2-3-7-13(12-6-5-10-18-11-12)19-17(22)16-14(20)8-4-9-15(16)21/h4-6,8-11,13,20-21H,2-3,7H2,1H3,(H,19,22)
• InChIKey: LMJKFCNBAOJKPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dihydroxy-N-[1-(pyridin-3-yl)pentyl]benzamide
• IUPAC Traditional name: 2,6-dihydroxy-N-[1-(pyridin-3-yl)pentyl]benzamide
• Synonyms: 2,6-dihydroxy-N-(1-pyridin-3-ylpentyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.035772
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 4.005408
• LogD (pH = 7.4): 3.9839208
• Log P: 4.075467
• Molar Refractivity: 84.5954 cm^3
• Polarizability: 32.27459 Å^3
• Polar Surface Area: 82.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 4.09
• LOG S: -3.0
• Polar Surface Area: 82.45 Å^2
• Rotatable Bonds: 6