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

• ChemBase ID: 661870
• Molecular Formular: C21H26FN5O2
• Molecular Mass: 399.4618432
• Monoisotopic Mass: 399.20705332
• SMILES: c1(nnn(c1)CC1CCCCC1)C(=O)N1CC(=O)N(Cc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1=O)C(=O)c1nnn(c1)CC1CCCCC1
• InChI: InChI=1S/C21H26FN5O2/c22-18-8-4-7-17(11-18)12-25-9-10-26(15-20(25)28)21(29)19-14-27(24-23-19)13-16-5-2-1-3-6-16/h4,7-8,11,14,16H,1-3,5-6,9-10,12-13,15H2
• InChIKey: WGQNXKMZCXZQOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.402046
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6323988
• LogD (pH = 7.4): 2.632399
• Log P: 2.632399
• Molar Refractivity: 118.1234 cm^3
• Polarizability: 40.19002 Å^3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.35
• LOG S: -3.46
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 5