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

• ChemBase ID: 683450
• Molecular Formular: C21H30N4O3
• Molecular Mass: 386.4879
• Monoisotopic Mass: 386.23179084
• SMILES: C(=O)(N1CCC(CN2C(=O)CCC2)CC1)c1cnc(NC2COCCC2)cc1
• Canonical SMILES: O=C1CCCN1CC1CCN(CC1)C(=O)c1ccc(nc1)NC1CCCOC1
• InChI: InChI=1S/C21H30N4O3/c26-20-4-1-9-25(20)14-16-7-10-24(11-8-16)21(27)17-5-6-19(22-13-17)23-18-3-2-12-28-15-18/h5-6,13,16,18H,1-4,7-12,14-15H2,(H,22,23)
• InChIKey: UUBUXNKMFHSSTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-{6-[(oxan-3-yl)amino]pyridine-3-carbonyl}piperidin-4-yl)methyl]pyrrolidin-2-one
• IUPAC Traditional name: 1-({1-[6-(oxan-3-ylamino)pyridine-3-carbonyl]piperidin-4-yl}methyl)pyrrolidin-2-one
• Synonyms: 1-[(1-{[6-(tetrahydro-2H-pyran-3-ylamino)pyridin-3-yl]carbonyl}piperidin-4-yl)methyl]pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.403013
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.36576954
• LogD (pH = 7.4): 0.47902486
• Log P: 0.48069468
• Molar Refractivity: 108.9705 cm^3
• Polarizability: 40.76865 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.17
• LOG S: -3.47
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 5