N-cyclohexyl-2-{1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase ID: 313666
• Molecular Formular: C19H26FN3O2
• Molecular Mass: 347.4270432
• Monoisotopic Mass: 347.20090531
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC1CCCCC1)Cc1c(F)cccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccccc1F)NC1CCCCC1
• InChI: InChI=1S/C19H26FN3O2/c20-16-9-5-4-6-14(16)13-23-11-10-21-19(25)17(23)12-18(24)22-15-7-2-1-3-8-15/h4-6,9,15,17H,1-3,7-8,10-13H2,(H,21,25)(H,22,24)
• InChIKey: OEEICHOBEIIUHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclohexyl-2-{1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC Traditional name: N-cyclohexyl-2-{1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• Synonyms: N-cyclohexyl-2-[1-(2-fluorobenzyl)-3-oxo-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.6212225
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5547547
• LogD (pH = 7.4): 1.916234
• Log P: 1.9234927
• Molar Refractivity: 93.914 cm^3
• Polarizability: 36.426846 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.07
• LOG S: -2.09
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5