2-{1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[5-(morpholin-4-yl)pentyl]acetamide

• ChemBase ID: 501678
• Molecular Formular: C22H33FN4O3
• Molecular Mass: 420.5208232
• Monoisotopic Mass: 420.25366916
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCCCN1CCOCC1)Cc1cc(F)ccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc(c1)F)NCCCCCN1CCOCC1
• InChI: InChI=1S/C22H33FN4O3/c23-19-6-4-5-18(15-19)17-27-10-8-25-22(29)20(27)16-21(28)24-7-2-1-3-9-26-11-13-30-14-12-26/h4-6,15,20H,1-3,7-14,16-17H2,(H,24,28)(H,25,29)
• InChIKey: VAEHWVYETIOGIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[5-(morpholin-4-yl)pentyl]acetamide
• IUPAC Traditional name: 2-{1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[5-(morpholin-4-yl)pentyl]acetamide
• Synonyms: 2-[1-(3-fluorobenzyl)-3-oxo-2-piperazinyl]-N-[5-(4-morpholinyl)pentyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.524932
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.7687465
• LogD (pH = 7.4): 0.44236246
• Log P: 0.9462573
• Molar Refractivity: 114.1044 cm^3
• Polarizability: 44.179607 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.1
• LOG S: -0.84
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 10