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

• ChemBase ID: 573889
• Molecular Formular: C20H27F2N3O2
• Molecular Mass: 379.4440864
• Monoisotopic Mass: 379.20713356
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC1CCCCC1)Cc1c(c(F)ccc1)F
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc(c1F)F)NCC1CCCCC1
• InChI: InChI=1S/C20H27F2N3O2/c21-16-8-4-7-15(19(16)22)13-25-10-9-23-20(27)17(25)11-18(26)24-12-14-5-2-1-3-6-14/h4,7-8,14,17H,1-3,5-6,9-13H2,(H,23,27)(H,24,26)
• InChIKey: JSYGNQPLSGHKLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.914287
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.257805
• LogD (pH = 7.4): 2.3794081
• Log P: 2.3812072
• Molar Refractivity: 98.8612 cm^3
• Polarizability: 37.97711 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: 3.76
• LOG S: -2.61
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 6