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

• ChemBase ID: 696655
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: C(=O)(N1CCC(CN2C(=O)CCC2)CC1)c1cnc(c2cnccc2)cc1
• Canonical SMILES: O=C1CCCN1CC1CCN(CC1)C(=O)c1ccc(nc1)c1cccnc1
• InChI: InChI=1S/C21H24N4O2/c26-20-4-2-10-25(20)15-16-7-11-24(12-8-16)21(27)18-5-6-19(23-14-18)17-3-1-9-22-13-17/h1,3,5-6,9,13-14,16H,2,4,7-8,10-12,15H2
• InChIKey: ILXOSHMDLFYMMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({1-[6-(pyridin-3-yl)pyridine-3-carbonyl]piperidin-4-yl}methyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-({1-[6-(pyridin-3-yl)pyridine-3-carbonyl]piperidin-4-yl}methyl)pyrrolidin-2-one
• Synonyms: 1-{[1-(2,3'-bipyridin-5-ylcarbonyl)piperidin-4-yl]methyl}pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.7871652
• LogD (pH = 7.4): 0.8099729
• Log P: 0.81027323
• Molar Refractivity: 102.8158 cm^3
• Polarizability: 40.483406 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.08
• LOG S: -3.1
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4