2-(4-methoxyphenyl)-1-[3-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 463227
• Molecular Formular: C18H23N3O2
• Molecular Mass: 313.39412
• Monoisotopic Mass: 313.17902699
• SMILES: c1(C2CN(C(=O)Cc3ccc(cc3)OC)CCC2)n(ccn1)C
• Canonical SMILES: COc1ccc(cc1)CC(=O)N1CCCC(C1)c1nccn1C
• InChI: InChI=1S/C18H23N3O2/c1-20-11-9-19-18(20)15-4-3-10-21(13-15)17(22)12-14-5-7-16(23-2)8-6-14/h5-9,11,15H,3-4,10,12-13H2,1-2H3
• InChIKey: WZDHBTLPLZDJCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxyphenyl)-1-[3-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(4-methoxyphenyl)-1-[3-(1-methylimidazol-2-yl)piperidin-1-yl]ethanone
• Synonyms: 1-[(4-methoxyphenyl)acetyl]-3-(1-methyl-1H-imidazol-2-yl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0652287
• LogD (pH = 7.4): 1.716828
• Log P: 1.7476127
• Molar Refractivity: 89.3788 cm^3
• Polarizability: 34.381496 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.54
• LOG S: -2.8
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 4