2-[3-oxo-1-(3-phenylpropyl)piperazin-2-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide

• ChemBase ID: 441611
• Molecular Formular: C22H32N4O3
• Molecular Mass: 400.51448
• Monoisotopic Mass: 400.2474409
• SMILES: C1(C(=O)NCCN1CCCc1ccccc1)CC(=O)NCCCN1C(=O)CCC1
• Canonical SMILES: O=C(CC1N(CCCc2ccccc2)CCNC1=O)NCCCN1CCCC1=O
• InChI: InChI=1S/C22H32N4O3/c27-20(23-11-6-15-26-14-5-10-21(26)28)17-19-22(29)24-12-16-25(19)13-4-9-18-7-2-1-3-8-18/h1-3,7-8,19H,4-6,9-17H2,(H,23,27)(H,24,29)
• InChIKey: MZDYTMYRAIBGCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-oxo-1-(3-phenylpropyl)piperazin-2-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
• IUPAC Traditional name: 2-[3-oxo-1-(3-phenylpropyl)piperazin-2-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
• Synonyms: 2-[3-oxo-1-(3-phenylpropyl)-2-piperazinyl]-N-[3-(2-oxo-1-pyrrolidinyl)propyl]acetamide

CALCULATED PROPERTIES

JChem

• Log P: 0.24725161
• Molar Refractivity: 112.0904 cm^3
• Polarizability: 43.41986 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true
• Acid pKa: 14.27221
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3404832
• LogD (pH = 7.4): 0.07689184

供应商提供(Chembridge)

• Log P: 1.92
• LOG S: -1.32
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 10
• H Acceptors: 4
• H Donor: 2