4-(1-cyclohexyl-1H-1,2,3-triazole-4-carbonyl)-3-(4-fluorophenyl)piperazin-2-one

• ChemBase ID: 381280
• Molecular Formular: C19H22FN5O2
• Molecular Mass: 371.4086832
• Monoisotopic Mass: 371.17575319
• SMILES: c1(C(=O)N2C(C(=O)NCC2)c2ccc(cc2)F)nnn(c1)C1CCCCC1
• Canonical SMILES: O=C(c1nnn(c1)C1CCCCC1)N1CCNC(=O)C1c1ccc(cc1)F
• InChI: InChI=1S/C19H22FN5O2/c20-14-8-6-13(7-9-14)17-18(26)21-10-11-24(17)19(27)16-12-25(23-22-16)15-4-2-1-3-5-15/h6-9,12,15,17H,1-5,10-11H2,(H,21,26)
• InChIKey: DLGYZEYRZPTXNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-cyclohexyl-1H-1,2,3-triazole-4-carbonyl)-3-(4-fluorophenyl)piperazin-2-one
• IUPAC Traditional name: 4-(1-cyclohexyl-1,2,3-triazole-4-carbonyl)-3-(4-fluorophenyl)piperazin-2-one
• Synonyms: 4-[(1-cyclohexyl-1H-1,2,3-triazol-4-yl)carbonyl]-3-(4-fluorophenyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.82907
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3056664
• LogD (pH = 7.4): 2.305665
• Log P: 2.3056664
• Molar Refractivity: 108.2412 cm^3
• Polarizability: 36.529312 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.41
• LOG S: -3.5
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 3