1-[2-(1-{[4-(1H-imidazol-1-yl)phenyl]methyl}piperidin-2-yl)ethyl]pyrrolidin-2-one

• ChemBase ID: 546833
• Molecular Formular: C21H28N4O
• Molecular Mass: 352.47322
• Monoisotopic Mass: 352.22631154
• SMILES: N1(Cc2ccc(n3cncc3)cc2)C(CCN2C(=O)CCC2)CCCC1
• Canonical SMILES: O=C1CCCN1CCC1CCCCN1Cc1ccc(cc1)n1cncc1
• InChI: InChI=1S/C21H28N4O/c26-21-5-3-13-23(21)14-10-19-4-1-2-12-24(19)16-18-6-8-20(9-7-18)25-15-11-22-17-25/h6-9,11,15,17,19H,1-5,10,12-14,16H2
• InChIKey: FIPYJSGPYLPGKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(1-{[4-(1H-imidazol-1-yl)phenyl]methyl}piperidin-2-yl)ethyl]pyrrolidin-2-one
• IUPAC Traditional name: 1-[2-(1-{[4-(imidazol-1-yl)phenyl]methyl}piperidin-2-yl)ethyl]pyrrolidin-2-one
• Synonyms: 1-(2-{1-[4-(1H-imidazol-1-yl)benzyl]-2-piperidinyl}ethyl)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.6305298
• LogD (pH = 7.4): 0.28685585
• Log P: 2.120442
• Molar Refractivity: 114.4123 cm^3
• Polarizability: 40.79925 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.15
• LOG S: -3.61
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 6