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

• ChemBase ID: 831578
• Molecular Formular: C18H21N3O3
• Molecular Mass: 327.37764
• Monoisotopic Mass: 327.15829155
• SMILES: C(=O)(c1c(O)cccc1O)NC1CN(Cc2cnccc2)CCC1
• Canonical SMILES: O=C(c1c(O)cccc1O)NC1CCCN(C1)Cc1cccnc1
• InChI: InChI=1S/C18H21N3O3/c22-15-6-1-7-16(23)17(15)18(24)20-14-5-3-9-21(12-14)11-13-4-2-8-19-10-13/h1-2,4,6-8,10,14,22-23H,3,5,9,11-12H2,(H,20,24)
• InChIKey: VTGDLNSXAYHREK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.09807
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.003992
• LogD (pH = 7.4): 2.4206574
• Log P: 2.377896
• Molar Refractivity: 91.6809 cm^3
• Polarizability: 34.918087 Å^3
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.19
• LOG S: -1.58
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 4