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

• ChemBase ID: 842942
• Molecular Formular: C16H24N6O2
• Molecular Mass: 332.40076
• Monoisotopic Mass: 332.19607404
• SMILES: c1(n(ccn1)CCOC)C1CCN(C(=O)CCn2ncnc2)CC1
• Canonical SMILES: COCCn1ccnc1C1CCN(CC1)C(=O)CCn1cncn1
• InChI: InChI=1S/C16H24N6O2/c1-24-11-10-21-9-5-18-16(21)14-2-6-20(7-3-14)15(23)4-8-22-13-17-12-19-22/h5,9,12-14H,2-4,6-8,10-11H2,1H3
• InChIKey: NVHSAPCKTISRCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.1516681
• LogD (pH = 7.4): -0.5085132
• Log P: -0.47901076
• Molar Refractivity: 101.667 cm^3
• Polarizability: 34.060707 Å^3
• Polar Surface Area: 78.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.89
• LOG S: -2.17
• Polar Surface Area: 78.07 Å^2
• Rotatable Bonds: 7