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

• ChemBase ID: 627928
• Molecular Formular: C15H22N6O
• Molecular Mass: 302.37478
• Monoisotopic Mass: 302.18550935
• SMILES: c1(C2CN(C(=O)CCn3ncnc3)CCC2)n(ccn1)CC
• Canonical SMILES: CCn1ccnc1C1CCCN(C1)C(=O)CCn1cncn1
• InChI: InChI=1S/C15H22N6O/c1-2-19-9-6-17-15(19)13-4-3-7-20(10-13)14(22)5-8-21-12-16-11-18-21/h6,9,11-13H,2-5,7-8,10H2,1H3
• InChIKey: HIEVBFJOJAZVNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-3-(1H-1,2,4-triazol-1-yl)propan-1-one
• IUPAC Traditional name: 1-[3-(1-ethylimidazol-2-yl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
• Synonyms: 3-(1-ethyl-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): -0.58838373
• LogD (pH = 7.4): 0.05162548
• Log P: 0.080680154
• Molar Refractivity: 95.2181 cm^3
• Polarizability: 31.504263 Å^3
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.32
• LOG S: -2.44
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 5