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

• ChemBase ID: 401813
• Molecular Formular: C21H28N4O
• Molecular Mass: 352.47322
• Monoisotopic Mass: 352.22631154
• SMILES: n1(cncc1)c1ccc(CN2CCC(CCN3C(=O)CCC3)CC2)cc1
• Canonical SMILES: O=C1CCCN1CCC1CCN(CC1)Cc1ccc(cc1)n1cncc1
• InChI: InChI=1S/C21H28N4O/c26-21-2-1-11-24(21)14-9-18-7-12-23(13-8-18)16-19-3-5-20(6-4-19)25-15-10-22-17-25/h3-6,10,15,17-18H,1-2,7-9,11-14,16H2
• InChIKey: VNHSVSSBNJFHBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.8154726
• LogD (pH = 7.4): 0.014168073
• Log P: 1.9857262
• Molar Refractivity: 114.6627 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: 1.86
• LOG S: -3.36
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 6