2-hydroxy-N-[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]pyridine-3-carboxamide

• ChemBase ID: 621247
• Molecular Formular: C19H21N3O3
• Molecular Mass: 339.38834
• Monoisotopic Mass: 339.15829155
• SMILES: C(=O)(c1c(nccc1)O)NC1CC(=O)N(C1)CCCc1ccccc1
• Canonical SMILES: O=C1CC(CN1CCCc1ccccc1)NC(=O)c1cccnc1O
• InChI: InChI=1S/C19H21N3O3/c23-17-12-15(21-19(25)16-9-4-10-20-18(16)24)13-22(17)11-5-8-14-6-2-1-3-7-14/h1-4,6-7,9-10,15H,5,8,11-13H2,(H,20,24)(H,21,25)
• InChIKey: AEEOJKYNTBGRJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-N-[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]pyridine-3-carboxamide
• IUPAC Traditional name: 2-hydroxy-N-[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]pyridine-3-carboxamide
• Synonyms: 2-hydroxy-N-[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.031843
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.472101
• LogD (pH = 7.4): 2.471134
• Log P: 2.4721327
• Molar Refractivity: 94.24 cm^3
• Polarizability: 35.84946 Å^3
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.56
• LOG S: -3.01
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 6