6-oxo-N-(3-phenylpropyl)piperazine-2-carboxamide

• ChemBase ID: 657556
• Molecular Formular: C14H19N3O2
• Molecular Mass: 261.31956
• Monoisotopic Mass: 261.14772686
• SMILES: N1C(C(=O)NCCCc2ccccc2)CNCC1=O
• Canonical SMILES: O=C(C1CNCC(=O)N1)NCCCc1ccccc1
• InChI: InChI=1S/C14H19N3O2/c18-13-10-15-9-12(17-13)14(19)16-8-4-7-11-5-2-1-3-6-11/h1-3,5-6,12,15H,4,7-10H2,(H,16,19)(H,17,18)
• InChIKey: IRXLSRHZUJXATQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-oxo-N-(3-phenylpropyl)piperazine-2-carboxamide
• IUPAC Traditional name: 6-oxo-N-(3-phenylpropyl)piperazine-2-carboxamide
• Synonyms: 6-oxo-N-(3-phenylpropyl)piperazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.273245
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.802805
• LogD (pH = 7.4): 0.058308687
• Log P: 0.094689384
• Molar Refractivity: 72.0453 cm^3
• Polarizability: 28.277117 Å^3
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.47
• LOG S: -1.51
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 5