1-[3-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]-4-phenylbutan-1-one

• ChemBase ID: 863074
• Molecular Formular: C22H31N3O
• Molecular Mass: 353.50104
• Monoisotopic Mass: 353.24671263
• SMILES: c1(C2CN(C(=O)CCCc3ccccc3)CCC2)n(ccn1)CCCC
• Canonical SMILES: CCCCn1ccnc1C1CCCN(C1)C(=O)CCCc1ccccc1
• InChI: InChI=1S/C22H31N3O/c1-2-3-15-24-17-14-23-22(24)20-12-8-16-25(18-20)21(26)13-7-11-19-9-5-4-6-10-19/h4-6,9-10,14,17,20H,2-3,7-8,11-13,15-16,18H2,1H3
• InChIKey: RQDKNJWIERFTLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]-4-phenylbutan-1-one
• IUPAC Traditional name: 1-[3-(1-butylimidazol-2-yl)piperidin-1-yl]-4-phenylbutan-1-one
• Synonyms: 3-(1-butyl-1H-imidazol-2-yl)-1-(4-phenylbutanoyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4505863
• LogD (pH = 7.4): 4.0894027
• Log P: 4.1183205
• Molar Refractivity: 105.9912 cm^3
• Polarizability: 41.085236 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.14
• LOG S: -5.31
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 8