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

• ChemBase ID: 495657
• Molecular Formular: C16H21FN4O3
• Molecular Mass: 336.3613432
• Monoisotopic Mass: 336.15976877
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCC(=O)N)Cc1cc(F)ccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc(c1)F)NCCC(=O)N
• InChI: InChI=1S/C16H21FN4O3/c17-12-3-1-2-11(8-12)10-21-7-6-20-16(24)13(21)9-15(23)19-5-4-14(18)22/h1-3,8,13H,4-7,9-10H2,(H2,18,22)(H,19,23)(H,20,24)
• InChIKey: YKRRIXGAIRBKHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.397074
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.4792094
• LogD (pH = 7.4): -0.97985935
• Log P: -0.96772444
• Molar Refractivity: 85.506 cm^3
• Polarizability: 32.919876 Å^3
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -1.72
• LOG S: -1.49
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 7