1-[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-4-phenoxybutan-1-one

• ChemBase ID: 324427
• Molecular Formular: C20H27N3O2
• Molecular Mass: 341.44728
• Monoisotopic Mass: 341.21032712
• SMILES: c1(C2CN(C(=O)CCCOc3ccccc3)CCC2)n(ccn1)CC
• Canonical SMILES: CCn1ccnc1C1CCCN(C1)C(=O)CCCOc1ccccc1
• InChI: InChI=1S/C20H27N3O2/c1-2-22-14-12-21-20(22)17-8-6-13-23(16-17)19(24)11-7-15-25-18-9-4-3-5-10-18/h3-5,9-10,12,14,17H,2,6-8,11,13,15-16H2,1H3
• InChIKey: SVXISFMPWNKMIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-4-phenoxybutan-1-one
• IUPAC Traditional name: 1-[3-(1-ethylimidazol-2-yl)piperidin-1-yl]-4-phenoxybutan-1-one
• Synonyms: 3-(1-ethyl-1H-imidazol-2-yl)-1-(4-phenoxybutanoyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8015087
• LogD (pH = 7.4): 2.441278
• Log P: 2.4703298
• Molar Refractivity: 98.3588 cm^3
• Polarizability: 38.06766 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.7
• LOG S: -4.0
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 7