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

• ChemBase ID: 326727
• Molecular Formular: C23H30N4O3
• Molecular Mass: 410.5093
• Monoisotopic Mass: 410.23179084
• SMILES: C1(C(=O)NCCN1CCCc1ccccc1)CC(=O)NCCCOc1cnccc1
• Canonical SMILES: O=C(CC1N(CCNC1=O)CCCc1ccccc1)NCCCOc1cccnc1
• InChI: InChI=1S/C23H30N4O3/c28-22(25-12-6-16-30-20-10-4-11-24-18-20)17-21-23(29)26-13-15-27(21)14-5-9-19-7-2-1-3-8-19/h1-4,7-8,10-11,18,21H,5-6,9,12-17H2,(H,25,28)(H,26,29)
• InChIKey: AYZSFGLGIAHFAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.162285
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.45650554
• LogD (pH = 7.4): 1.0297503
• Log P: 1.201087
• Molar Refractivity: 115.3001 cm^3
• Polarizability: 44.940716 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.21
• LOG S: -2.52
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 11