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

• ChemBase ID: 529579
• Molecular Formular: C22H23F2N3O2
• Molecular Mass: 399.4337264
• Monoisotopic Mass: 399.17583343
• SMILES: C1(NC(=O)CC2N(Cc3c(c(F)ccc3)F)CCNC2=O)(CC1)c1ccccc1
• Canonical SMILES: O=C(NC1(CC1)c1ccccc1)CC1C(=O)NCCN1Cc1cccc(c1F)F
• InChI: InChI=1S/C22H23F2N3O2/c23-17-8-4-5-15(20(17)24)14-27-12-11-25-21(29)18(27)13-19(28)26-22(9-10-22)16-6-2-1-3-7-16/h1-8,18H,9-14H2,(H,25,29)(H,26,28)
• InChIKey: RVJYFOSSVOHXNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.480467
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2725785
• LogD (pH = 7.4): 2.3791795
• Log P: 2.3807304
• Molar Refractivity: 104.8296 cm^3
• Polarizability: 40.175087 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: 3.38
• LOG S: -2.78
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 6