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

• ChemBase ID: 857562
• Molecular Formular: C20H21N3O2
• Molecular Mass: 335.39964
• Monoisotopic Mass: 335.16337693
• SMILES: N1(C(=O)COc2cc3c(cc2)cccc3)CC(c2ncc[nH]2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1ncc[nH]1)COc1ccc2c(c1)cccc2
• InChI: InChI=1S/C20H21N3O2/c24-19(23-11-3-6-17(13-23)20-21-9-10-22-20)14-25-18-8-7-15-4-1-2-5-16(15)12-18/h1-2,4-5,7-10,12,17H,3,6,11,13-14H2,(H,21,22)
• InChIKey: BMEHICGJJVDOPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1H-imidazol-2-yl)piperidin-1-yl]-2-(naphthalen-2-yloxy)ethan-1-one
• IUPAC Traditional name: 1-[3-(1H-imidazol-2-yl)piperidin-1-yl]-2-(naphthalen-2-yloxy)ethanone
• Synonyms: 3-(1H-imidazol-2-yl)-1-[(2-naphthyloxy)acetyl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.868067
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5976274
• LogD (pH = 7.4): 2.310922
• Log P: 2.3536484
• Molar Refractivity: 95.7093 cm^3
• Polarizability: 38.295135 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.26
• LOG S: -3.58
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 4