2,6-dihydroxy-N-{[1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]methyl}benzamide

• ChemBase ID: 686358
• Molecular Formular: C18H21N3O3
• Molecular Mass: 327.37764
• Monoisotopic Mass: 327.15829155
• SMILES: c1(C(=O)NCC2CN(Cc3ccncc3)CC2)c(O)cccc1O
• Canonical SMILES: O=C(c1c(O)cccc1O)NCC1CCN(C1)Cc1ccncc1
• InChI: InChI=1S/C18H21N3O3/c22-15-2-1-3-16(23)17(15)18(24)20-10-14-6-9-21(12-14)11-13-4-7-19-8-5-13/h1-5,7-8,14,22-23H,6,9-12H2,(H,20,24)
• InChIKey: FVPZIDGPUISEQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dihydroxy-N-{[1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]methyl}benzamide
• IUPAC Traditional name: 2,6-dihydroxy-N-{[1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]methyl}benzamide
• Synonyms: 2,6-dihydroxy-N-{[1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.8694997
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.48935106
• LogD (pH = 7.4): 1.1818169
• Log P: 1.4825299
• Molar Refractivity: 92.0199 cm^3
• Polarizability: 34.917873 Å^3
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.93
• LOG S: -1.36
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 5