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

• ChemBase ID: 543880
• Molecular Formular: C18H27N3O2
• Molecular Mass: 317.42588
• Monoisotopic Mass: 317.21032712
• SMILES: C1(C(=O)NCCN1CCCc1ccccc1)CC(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)CC1N(CCCc2ccccc2)CCNC1=O)C
• InChI: InChI=1S/C18H27N3O2/c1-14(2)20-17(22)13-16-18(23)19-10-12-21(16)11-6-9-15-7-4-3-5-8-15/h3-5,7-8,14,16H,6,9-13H2,1-2H3,(H,19,23)(H,20,22)
• InChIKey: YVRJEJHLHFDAPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.451523
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.03314264
• LogD (pH = 7.4): 1.3390225
• Log P: 1.4881331
• Molar Refractivity: 91.2068 cm^3
• Polarizability: 35.5643 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.07
• LOG S: -2.43
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 7