N-(carbamoylmethyl)-2-{1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase ID: 652388
• Molecular Formular: C15H18F2N4O3
• Molecular Mass: 340.3252264
• Monoisotopic Mass: 340.1346969
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC(=O)N)Cc1cc(c(cc1)F)F
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc(c(c1)F)F)NCC(=O)N
• InChI: InChI=1S/C15H18F2N4O3/c16-10-2-1-9(5-11(10)17)8-21-4-3-19-15(24)12(21)6-14(23)20-7-13(18)22/h1-2,5,12H,3-4,6-8H2,(H2,18,22)(H,19,24)(H,20,23)
• InChIKey: VFJQRKOBYVMTEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(carbamoylmethyl)-2-{1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC Traditional name: N-(carbamoylmethyl)-2-{1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• Synonyms: N~2~-{[1-(3,4-difluorobenzyl)-3-oxo-2-piperazinyl]acetyl}glycinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.504653
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.2467726
• LogD (pH = 7.4): -1.0649706
• Log P: -1.0620352
• Molar Refractivity: 81.023 cm^3
• Polarizability: 30.876026 Å^3
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -1.49
• LOG S: -1.72
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 6