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

• ChemBase ID: 539282
• Molecular Formular: C22H25N3O2
• Molecular Mass: 363.4528
• Monoisotopic Mass: 363.19467706
• SMILES: C(=O)(N1CCC(CN2C(=O)CCC2)CC1)c1cnc(cc1)c1ccccc1
• Canonical SMILES: O=C1CCCN1CC1CCN(CC1)C(=O)c1ccc(nc1)c1ccccc1
• InChI: InChI=1S/C22H25N3O2/c26-21-7-4-12-25(21)16-17-10-13-24(14-11-17)22(27)19-8-9-20(23-15-19)18-5-2-1-3-6-18/h1-3,5-6,8-9,15,17H,4,7,10-14,16H2
• InChIKey: OSHFOOLKVUYLRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[1-(6-phenylpyridine-3-carbonyl)piperidin-4-yl]methyl}pyrrolidin-2-one
• IUPAC Traditional name: 1-{[1-(6-phenylpyridine-3-carbonyl)piperidin-4-yl]methyl}pyrrolidin-2-one
• Synonyms: 1-({1-[(6-phenylpyridin-3-yl)carbonyl]piperidin-4-yl}methyl)pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.02661
• LogD (pH = 7.4): 2.0279288
• Log P: 2.0279458
• Molar Refractivity: 104.9727 cm^3
• Polarizability: 41.386623 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.21
• LOG S: -2.88
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 4