2-{1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-(quinolin-3-ylmethyl)acetamide

• ChemBase ID: 599793
• Molecular Formular: C23H23FN4O2
• Molecular Mass: 406.4527232
• Monoisotopic Mass: 406.18050422
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1cc2c(nc1)cccc2)Cc1ccc(F)cc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc(cc1)F)NCc1cnc2c(c1)cccc2
• InChI: InChI=1S/C23H23FN4O2/c24-19-7-5-16(6-8-19)15-28-10-9-25-23(30)21(28)12-22(29)27-14-17-11-18-3-1-2-4-20(18)26-13-17/h1-8,11,13,21H,9-10,12,14-15H2,(H,25,30)(H,27,29)
• InChIKey: FUPAOHPDTYOGIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-(quinolin-3-ylmethyl)acetamide
• IUPAC Traditional name: 2-{1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-(quinolin-3-ylmethyl)acetamide
• Synonyms: 2-[1-(4-fluorobenzyl)-3-oxo-2-piperazinyl]-N-(3-quinolinylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.405039
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4714867
• LogD (pH = 7.4): 1.9937438
• Log P: 2.0063498
• Molar Refractivity: 111.4337 cm^3
• Polarizability: 44.124252 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.85
• LOG S: -2.71
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 6