4-[1-(cyclohexylmethyl)-1H-1,2,3-triazole-4-carbonyl]-3-(4-fluorophenyl)piperazin-2-one

• ChemBase ID: 817807
• Molecular Formular: C20H24FN5O2
• Molecular Mass: 385.4352632
• Monoisotopic Mass: 385.19140325
• SMILES: c1(C(=O)N2C(C(=O)NCC2)c2ccc(cc2)F)nnn(c1)CC1CCCCC1
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCCC1)N1CCNC(=O)C1c1ccc(cc1)F
• InChI: InChI=1S/C20H24FN5O2/c21-16-8-6-15(7-9-16)18-19(27)22-10-11-26(18)20(28)17-13-25(24-23-17)12-14-4-2-1-3-5-14/h6-9,13-14,18H,1-5,10-12H2,(H,22,27)
• InChIKey: SYUZGIVOTVDKOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.74873
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6206791
• LogD (pH = 7.4): 2.6206775
• Log P: 2.6206791
• Molar Refractivity: 112.972 cm^3
• Polarizability: 38.358192 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.03
• LOG S: -3.4
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 4