N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]pyridine-3-carboxamide

• ChemBase ID: 431631
• Molecular Formular: C17H23N3O2
• Molecular Mass: 301.38342
• Monoisotopic Mass: 301.17902699
• SMILES: N1(C(=O)CC(NC(=O)c2cnccc2)C1)CC1CCCCC1
• Canonical SMILES: O=C1CC(CN1CC1CCCCC1)NC(=O)c1cccnc1
• InChI: InChI=1S/C17H23N3O2/c21-16-9-15(19-17(22)14-7-4-8-18-10-14)12-20(16)11-13-5-2-1-3-6-13/h4,7-8,10,13,15H,1-3,5-6,9,11-12H2,(H,19,22)
• InChIKey: AXQYYJALQXSQQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]pyridine-3-carboxamide
• IUPAC Traditional name: N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]pyridine-3-carboxamide
• Synonyms: N-[1-(cyclohexylmethyl)-5-oxo-3-pyrrolidinyl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.924025
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.182741
• LogD (pH = 7.4): 1.1877562
• Log P: 1.1878207
• Molar Refractivity: 83.722 cm^3
• Polarizability: 32.280827 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.19
• LOG S: -2.87
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 4