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

• ChemBase ID: 462691
• Molecular Formular: C23H30N4O2
• Molecular Mass: 394.5099
• Monoisotopic Mass: 394.23687622
• SMILES: C1(C(=O)NCCN1CCCc1ccccc1)CC(=O)NCCCc1cnccc1
• Canonical SMILES: O=C(CC1N(CCNC1=O)CCCc1ccccc1)NCCCc1cccnc1
• InChI: InChI=1S/C23H30N4O2/c28-22(25-13-5-10-20-9-4-12-24-18-20)17-21-23(29)26-14-16-27(21)15-6-11-19-7-2-1-3-8-19/h1-4,7-9,12,18,21H,5-6,10-11,13-17H2,(H,25,28)(H,26,29)
• InChIKey: MDHBKGNPWRUGEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.197881
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.2745902
• LogD (pH = 7.4): 1.7830869
• Log P: 1.9547806
• Molar Refractivity: 113.8511 cm^3
• Polarizability: 44.260586 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.62
• LOG S: -2.9
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 10