1-[3-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]-2-phenylethane-1,2-dione

• ChemBase ID: 821961
• Molecular Formular: C20H25N3O2
• Molecular Mass: 339.4314
• Monoisotopic Mass: 339.19467706
• SMILES: C(=O)(N1CC(c2n(ccn2)CCCC)CCC1)C(=O)c1ccccc1
• Canonical SMILES: CCCCn1ccnc1C1CCCN(C1)C(=O)C(=O)c1ccccc1
• InChI: InChI=1S/C20H25N3O2/c1-2-3-12-22-14-11-21-19(22)17-10-7-13-23(15-17)20(25)18(24)16-8-5-4-6-9-16/h4-6,8-9,11,14,17H,2-3,7,10,12-13,15H2,1H3
• InChIKey: OPLYCADKTPGPGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]-2-phenylethane-1,2-dione
• IUPAC Traditional name: 1-[3-(1-butylimidazol-2-yl)piperidin-1-yl]-2-phenylethane-1,2-dione
• Synonyms: 2-[3-(1-butyl-1H-imidazol-2-yl)-1-piperidinyl]-2-oxo-1-phenylethanone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4409447
• LogD (pH = 7.4): 3.079759
• Log P: 3.1086764
• Molar Refractivity: 97.6793 cm^3
• Polarizability: 37.43721 Å^3
• Polar Surface Area: 55.2 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: -3.51
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 6