3-{[1-(3-hydroxypyridine-2-carbonyl)pyrrolidin-3-yl]methyl}benzamide

• ChemBase ID: 587854
• Molecular Formular: C18H19N3O3
• Molecular Mass: 325.36176
• Monoisotopic Mass: 325.14264148
• SMILES: C(=O)(N1CC(Cc2cc(C(=O)N)ccc2)CC1)c1ncccc1O
• Canonical SMILES: Oc1cccnc1C(=O)N1CCC(C1)Cc1cccc(c1)C(=O)N
• InChI: InChI=1S/C18H19N3O3/c19-17(23)14-4-1-3-12(10-14)9-13-6-8-21(11-13)18(24)16-15(22)5-2-7-20-16/h1-5,7,10,13,22H,6,8-9,11H2,(H2,19,23)
• InChIKey: COKGAGJVHCSWNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-(3-hydroxypyridine-2-carbonyl)pyrrolidin-3-yl]methyl}benzamide
• IUPAC Traditional name: 3-{[1-(3-hydroxypyridine-2-carbonyl)pyrrolidin-3-yl]methyl}benzamide
• Synonyms: 3-({1-[(3-hydroxypyridin-2-yl)carbonyl]pyrrolidin-3-yl}methyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.523147
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9815788
• LogD (pH = 7.4): 1.7490294
• Log P: 1.9856341
• Molar Refractivity: 90.1688 cm^3
• Polarizability: 33.798973 Å^3
• Polar Surface Area: 96.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.2
• LOG S: -2.6
• Polar Surface Area: 96.52 Å^2
• Rotatable Bonds: 4