2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]-N-[(4-fluorophenyl)methyl]acetamide

• ChemBase ID: 596965
• Molecular Formular: C22H24FN3O2
• Molecular Mass: 381.4432632
• Monoisotopic Mass: 381.18525524
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1ccc(F)cc1)C1Cc2c(C1)cccc2
• Canonical SMILES: O=C(CC1C(=O)NCCN1C1Cc2c(C1)cccc2)NCc1ccc(cc1)F
• InChI: InChI=1S/C22H24FN3O2/c23-18-7-5-15(6-8-18)14-25-21(27)13-20-22(28)24-9-10-26(20)19-11-16-3-1-2-4-17(16)12-19/h1-8,19-20H,9-14H2,(H,24,28)(H,25,27)
• InChIKey: VDJBPGAZRVMGPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]-N-[(4-fluorophenyl)methyl]acetamide
• IUPAC Traditional name: 2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]-N-[(4-fluorophenyl)methyl]acetamide
• Synonyms: 2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxo-2-piperazinyl]-N-(4-fluorobenzyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.810117
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5372692
• LogD (pH = 7.4): 2.025412
• Log P: 2.237012
• Molar Refractivity: 105.2472 cm^3
• Polarizability: 40.325768 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.13
• LOG S: -2.95
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5