2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-[(2,5-difluorophenyl)methyl]acetamide

• ChemBase ID: 520327
• Molecular Formular: C20H27F2N3O2
• Molecular Mass: 379.4440864
• Monoisotopic Mass: 379.20713356
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1c(ccc(c1)F)F)CC1CCCCC1
• Canonical SMILES: O=C(CC1N(CCNC1=O)CC1CCCCC1)NCc1cc(F)ccc1F
• InChI: InChI=1S/C20H27F2N3O2/c21-16-6-7-17(22)15(10-16)12-24-19(26)11-18-20(27)23-8-9-25(18)13-14-4-2-1-3-5-14/h6-7,10,14,18H,1-5,8-9,11-13H2,(H,23,27)(H,24,26)
• InChIKey: SPXYIAGCDILCPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-[(2,5-difluorophenyl)methyl]acetamide
• IUPAC Traditional name: 2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-[(2,5-difluorophenyl)methyl]acetamide
• Synonyms: 2-[1-(cyclohexylmethyl)-3-oxo-2-piperazinyl]-N-(2,5-difluorobenzyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.94896
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.21126877
• LogD (pH = 7.4): 1.9125452
• Log P: 2.3812072
• Molar Refractivity: 98.8612 cm^3
• Polarizability: 37.979576 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.03
• LOG S: -2.79
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 6