N-[2-(2-{1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamido)ethyl]propanamide

• ChemBase ID: 736483
• Molecular Formular: C18H25FN4O3
• Molecular Mass: 364.4145032
• Monoisotopic Mass: 364.1910689
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCNC(=O)CC)Cc1c(F)cccc1
• Canonical SMILES: CCC(=O)NCCNC(=O)CC1C(=O)NCCN1Cc1ccccc1F
• InChI: InChI=1S/C18H25FN4O3/c1-2-16(24)20-7-8-21-17(25)11-15-18(26)22-9-10-23(15)12-13-5-3-4-6-14(13)19/h3-6,15H,2,7-12H2,1H3,(H,20,24)(H,21,25)(H,22,26)
• InChIKey: HFEQPBVYXCMIMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-{1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamido)ethyl]propanamide
• IUPAC Traditional name: N-[2-(2-{1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamido)ethyl]propanamide
• Synonyms: N-[2-({2-[1-(2-fluorobenzyl)-3-oxo-2-piperazinyl]acetyl}amino)ethyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.327401
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.5590414
• LogD (pH = 7.4): -0.16175793
• Log P: -0.15337923
• Molar Refractivity: 94.9203 cm^3
• Polarizability: 36.57647 Å^3
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -1.06
• LOG S: -2.26
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 8