1-[(1-{6-[(furan-3-ylmethyl)amino]pyridine-3-carbonyl}piperidin-4-yl)methyl]pyrrolidin-2-one

• ChemBase ID: 613407
• Molecular Formular: C21H26N4O3
• Molecular Mass: 382.45614
• Monoisotopic Mass: 382.20049071
• SMILES: C(=O)(N1CCC(CN2C(=O)CCC2)CC1)c1cnc(NCc2cocc2)cc1
• Canonical SMILES: O=C1CCCN1CC1CCN(CC1)C(=O)c1ccc(nc1)NCc1cocc1
• InChI: InChI=1S/C21H26N4O3/c26-20-2-1-8-25(20)14-16-5-9-24(10-6-16)21(27)18-3-4-19(23-13-18)22-12-17-7-11-28-15-17/h3-4,7,11,13,15-16H,1-2,5-6,8-10,12,14H2,(H,22,23)
• InChIKey: YYAUXPCOMUKXDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-{6-[(furan-3-ylmethyl)amino]pyridine-3-carbonyl}piperidin-4-yl)methyl]pyrrolidin-2-one
• IUPAC Traditional name: 1-[(1-{6-[(furan-3-ylmethyl)amino]pyridine-3-carbonyl}piperidin-4-yl)methyl]pyrrolidin-2-one
• Synonyms: 1-{[1-({6-[(3-furylmethyl)amino]pyridin-3-yl}carbonyl)piperidin-4-yl]methyl}pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.940107
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8098583
• LogD (pH = 7.4): 0.92512035
• Log P: 0.9268243
• Molar Refractivity: 107.8418 cm^3
• Polarizability: 39.895496 Å^3
• Polar Surface Area: 78.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.89
• LOG S: -2.75
• Polar Surface Area: 78.68 Å^2
• Rotatable Bonds: 6