1-{4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-(1H-1,2,4-triazol-1-yl)propan-1-one

• ChemBase ID: 627509
• Molecular Formular: C16H24N6O2
• Molecular Mass: 332.40076
• Monoisotopic Mass: 332.19607404
• SMILES: C(=O)(C(n1ncnc1)C)N1CCC(c2n(ccn2)CCOC)CC1
• Canonical SMILES: COCCn1ccnc1C1CCN(CC1)C(=O)C(n1cncn1)C
• InChI: InChI=1S/C16H24N6O2/c1-13(22-12-17-11-19-22)16(23)21-6-3-14(4-7-21)15-18-5-8-20(15)9-10-24-2/h5,8,11-14H,3-4,6-7,9-10H2,1-2H3
• InChIKey: AMUMEBIOPGXURM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.8198651
• LogD (pH = 7.4): -0.17676108
• Log P: -0.14725927
• Molar Refractivity: 101.4615 cm^3
• Polarizability: 34.06024 Å^3
• Polar Surface Area: 78.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.71
• LOG S: -2.33
• Polar Surface Area: 78.07 Å^2
• Rotatable Bonds: 6