3-[2-(3,4-difluorophenyl)ethyl]-1-(1H-imidazol-4-ylmethyl)piperidine

• ChemBase ID: 569634
• Molecular Formular: C17H21F2N3
• Molecular Mass: 305.3655464
• Monoisotopic Mass: 305.17035413
• SMILES: n1c(c[nH]c1)CN1CC(CCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: Fc1ccc(cc1F)CCC1CCCN(C1)Cc1c[nH]cn1
• InChI: InChI=1S/C17H21F2N3/c18-16-6-5-13(8-17(16)19)3-4-14-2-1-7-22(10-14)11-15-9-20-12-21-15/h5-6,8-9,12,14H,1-4,7,10-11H2,(H,20,21)
• InChIKey: QNUNXGPXVQIVIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(3,4-difluorophenyl)ethyl]-1-(1H-imidazol-4-ylmethyl)piperidine
• IUPAC Traditional name: 3-[2-(3,4-difluorophenyl)ethyl]-1-(1H-imidazol-4-ylmethyl)piperidine
• Synonyms: 3-[2-(3,4-difluorophenyl)ethyl]-1-(1H-imidazol-4-ylmethyl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.90865
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.94610566
• LogD (pH = 7.4): 2.578125
• Log P: 3.4013286
• Molar Refractivity: 83.3767 cm^3
• Polarizability: 31.51227 Å^3
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.68
• LOG S: -3.79
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 5