1-(2-{1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl}acetyl)-1,4-diazepan-5-one

• ChemBase ID: 671847
• Molecular Formular: C18H23FN4O3
• Molecular Mass: 362.3986232
• Monoisotopic Mass: 362.17541884
• SMILES: C(C1N(Cc2c(F)cccc2)CCNC1=O)C(=O)N1CCC(=O)NCC1
• Canonical SMILES: O=C1NCCN(CC1)C(=O)CC1C(=O)NCCN1Cc1ccccc1F
• InChI: InChI=1S/C18H23FN4O3/c19-14-4-2-1-3-13(14)12-23-10-7-21-18(26)15(23)11-17(25)22-8-5-16(24)20-6-9-22/h1-4,15H,5-12H2,(H,20,24)(H,21,26)
• InChIKey: VIOJKUHNZINHBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl}acetyl)-1,4-diazepan-5-one
• IUPAC Traditional name: 1-(2-{1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl}acetyl)-1,4-diazepan-5-one
• Synonyms: 1-{[1-(2-fluorobenzyl)-3-oxo-2-piperazinyl]acetyl}-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.360605
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0939788
• LogD (pH = 7.4): -0.7001616
• Log P: -0.6918973
• Molar Refractivity: 93.3304 cm^3
• Polarizability: 35.86359 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.99
• LOG S: -1.45
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 4