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

• ChemBase ID: 491859
• Molecular Formular: C21H23N3O
• Molecular Mass: 333.42682
• Monoisotopic Mass: 333.18411237
• SMILES: c1(C2CN(C(=O)Cc3cc4c(cc3)cccc4)CCC2)n(ccn1)C
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1C)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C21H23N3O/c1-23-12-10-22-21(23)19-7-4-11-24(15-19)20(25)14-16-8-9-17-5-2-3-6-18(17)13-16/h2-3,5-6,8-10,12-13,19H,4,7,11,14-15H2,1H3
• InChIKey: WFUUDZNVYAIJIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2123768
• LogD (pH = 7.4): 2.863976
• Log P: 2.8947608
• Molar Refractivity: 99.3658 cm^3
• Polarizability: 39.407116 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.86
• LOG S: -4.07
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 3