2-[3-oxo-1-(3-phenylpropyl)piperazin-2-yl]-N-[2-(2-oxopiperidin-1-yl)ethyl]acetamide

• ChemBase ID: 656615
• Molecular Formular: C22H32N4O3
• Molecular Mass: 400.51448
• Monoisotopic Mass: 400.2474409
• SMILES: C1(C(=O)NCCN1CCCc1ccccc1)CC(=O)NCCN1C(=O)CCCC1
• Canonical SMILES: O=C(CC1N(CCCc2ccccc2)CCNC1=O)NCCN1CCCCC1=O
• InChI: InChI=1S/C22H32N4O3/c27-20(23-11-16-26-13-5-4-10-21(26)28)17-19-22(29)24-12-15-25(19)14-6-9-18-7-2-1-3-8-18/h1-3,7-8,19H,4-6,9-17H2,(H,23,27)(H,24,29)
• InChIKey: UEXBGBKXNLUYSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-oxo-1-(3-phenylpropyl)piperazin-2-yl]-N-[2-(2-oxopiperidin-1-yl)ethyl]acetamide
• IUPAC Traditional name: 2-[3-oxo-1-(3-phenylpropyl)piperazin-2-yl]-N-[2-(2-oxopiperidin-1-yl)ethyl]acetamide
• Synonyms: 2-[3-oxo-1-(3-phenylpropyl)-2-piperazinyl]-N-[2-(2-oxo-1-piperidinyl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.117586
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.95587385
• LogD (pH = 7.4): 0.46149492
• Log P: 0.63186055
• Molar Refractivity: 111.826 cm^3
• Polarizability: 43.41986 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.39
• LOG S: -1.41
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 9