3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[3-(1H-imidazol-2-yl)piperidin-1-yl]propan-1-one

• ChemBase ID: 836755
• Molecular Formular: C13H17ClN6O
• Molecular Mass: 308.76668
• Monoisotopic Mass: 308.11523687
• SMILES: n1c(n[nH]c1CCC(=O)N1CC(c2ncc[nH]2)CCC1)Cl
• Canonical SMILES: O=C(N1CCCC(C1)c1ncc[nH]1)CCc1[nH]nc(n1)Cl
• InChI: InChI=1S/C13H17ClN6O/c14-13-17-10(18-19-13)3-4-11(21)20-7-1-2-9(8-20)12-15-5-6-16-12/h5-6,9H,1-4,7-8H2,(H,15,16)(H,17,18,19)
• InChIKey: FKKWHJICBNOTCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[3-(1H-imidazol-2-yl)piperidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(5-chloro-2H-1,2,4-triazol-3-yl)-1-[3-(1H-imidazol-2-yl)piperidin-1-yl]propan-1-one
• Synonyms: 1-[3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoyl]-3-(1H-imidazol-2-yl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.380749
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.2385837
• LogD (pH = 7.4): 0.4327246
• Log P: 0.40154418
• Molar Refractivity: 80.4054 cm^3
• Polarizability: 29.976986 Å^3
• Polar Surface Area: 90.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.3
• LOG S: -3.02
• Polar Surface Area: 90.56 Å^2
• Rotatable Bonds: 4