1-[3-(1-benzyl-1H-imidazol-2-yl)piperidin-1-yl]-3-(1H-1,2,4-triazol-1-yl)propan-1-one

• ChemBase ID: 603637
• Molecular Formular: C20H24N6O
• Molecular Mass: 364.44416
• Monoisotopic Mass: 364.20115942
• SMILES: c1(n(ccn1)Cc1ccccc1)C1CN(C(=O)CCn2ncnc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1Cc1ccccc1)CCn1cncn1
• InChI: InChI=1S/C20H24N6O/c27-19(8-11-26-16-21-15-23-26)24-10-4-7-18(14-24)20-22-9-12-25(20)13-17-5-2-1-3-6-17/h1-3,5-6,9,12,15-16,18H,4,7-8,10-11,13-14H2
• InChIKey: QRCFJRIMEZYZGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1-benzyl-1H-imidazol-2-yl)piperidin-1-yl]-3-(1H-1,2,4-triazol-1-yl)propan-1-one
• IUPAC Traditional name: 1-[3-(1-benzylimidazol-2-yl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
• Synonyms: 3-(1-benzyl-1H-imidazol-2-yl)-1-[3-(1H-1,2,4-triazol-1-yl)propanoyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.80075705
• LogD (pH = 7.4): 1.4218087
• Log P: 1.4483453
• Molar Refractivity: 115.0821 cm^3
• Polarizability: 39.23214 Å^3
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.93
• LOG S: -2.65
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 6