1-{4-[3-cyclopentyl-1-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl}ethan-1-one

• ChemBase ID: 681155
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: n1c(n(nc1C1CCCC1)c1ccc(cc1)OC)C1CCN(C(=O)C)CC1
• Canonical SMILES: COc1ccc(cc1)n1nc(nc1C1CCN(CC1)C(=O)C)C1CCCC1
• InChI: InChI=1S/C21H28N4O2/c1-15(26)24-13-11-17(12-14-24)21-22-20(16-5-3-4-6-16)23-25(21)18-7-9-19(27-2)10-8-18/h7-10,16-17H,3-6,11-14H2,1-2H3
• InChIKey: ZKYPRGXORSLHMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[3-cyclopentyl-1-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 1-{4-[5-cyclopentyl-2-(4-methoxyphenyl)-1,2,4-triazol-3-yl]piperidin-1-yl}ethanone
• Synonyms: 1-acetyl-4-[3-cyclopentyl-1-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.141569
• LogD (pH = 7.4): 3.1415887
• Log P: 3.141589
• Molar Refractivity: 105.7208 cm^3
• Polarizability: 40.804035 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.24
• LOG S: -4.65
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 4