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

• ChemBase ID: 701171
• Molecular Formular: C21H26N4O3
• Molecular Mass: 382.45614
• Monoisotopic Mass: 382.20049071
• SMILES: C(=O)(N1CCC(CN2C(=O)CCC2)CC1)c1cnc(NCc2occc2)cc1
• Canonical SMILES: O=C1CCCN1CC1CCN(CC1)C(=O)c1ccc(nc1)NCc1ccco1
• InChI: InChI=1S/C21H26N4O3/c26-20-4-1-9-25(20)15-16-7-10-24(11-8-16)21(27)17-5-6-19(22-13-17)23-14-18-3-2-12-28-18/h2-3,5-6,12-13,16H,1,4,7-11,14-15H2,(H,22,23)
• InChIKey: MIXAHTNXIKTSQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.60169
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7343627
• LogD (pH = 7.4): 0.84519655
• Log P: 0.8468254
• Molar Refractivity: 107.7193 cm^3
• Polarizability: 39.896187 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