N-[(5-chloro-1H-indol-2-yl)methyl]-2-{1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase ID: 332291
• Molecular Formular: C22H22ClFN4O2
• Molecular Mass: 428.8870832
• Monoisotopic Mass: 428.14153186
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1[nH]c2c(c1)cc(cc2)Cl)Cc1c(F)cccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccccc1F)NCc1cc2c([nH]1)ccc(c2)Cl
• InChI: InChI=1S/C22H22ClFN4O2/c23-16-5-6-19-15(9-16)10-17(27-19)12-26-21(29)11-20-22(30)25-7-8-28(20)13-14-3-1-2-4-18(14)24/h1-6,9-10,20,27H,7-8,11-13H2,(H,25,30)(H,26,29)
• InChIKey: WJDCNFUGDJIRSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-chloro-1H-indol-2-yl)methyl]-2-{1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC Traditional name: N-[(5-chloro-1H-indol-2-yl)methyl]-2-{1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• Synonyms: N-[(5-chloro-1H-indol-2-yl)methyl]-2-[1-(2-fluorobenzyl)-3-oxo-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.422132
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.0268133
• LogD (pH = 7.4): 2.4618435
• Log P: 2.471503
• Molar Refractivity: 113.2812 cm^3
• Polarizability: 44.592625 Å^3
• Polar Surface Area: 77.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.83
• LOG S: -3.45
• Polar Surface Area: 77.23 Å^2
• Rotatable Bonds: 6