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

• ChemBase ID: 841671
• Molecular Formular: C24H29N3O2
• Molecular Mass: 391.50596
• Monoisotopic Mass: 391.22597718
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCc1ccccc1)C1Cc2c(C1)cccc2
• Canonical SMILES: O=C(CC1C(=O)NCCN1C1Cc2c(C1)cccc2)NCCCc1ccccc1
• InChI: InChI=1S/C24H29N3O2/c28-23(25-12-6-9-18-7-2-1-3-8-18)17-22-24(29)26-13-14-27(22)21-15-19-10-4-5-11-20(19)16-21/h1-5,7-8,10-11,21-22H,6,9,12-17H2,(H,25,28)(H,26,29)
• InChIKey: RCYHNUNRDQNVTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 3
• H Donor: 2
• Log P: 3.54
• LOG S: -3.46
• Polar Surface Area: 61.44 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 14.266322
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1475888
• LogD (pH = 7.4): 2.6237698
• Log P: 2.82754
• Molar Refractivity: 114.3868 cm^3
• Polarizability: 44.35523 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 7