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

• ChemBase ID: 348858
• Molecular Formular: C22H28N4O2
• Molecular Mass: 380.48332
• Monoisotopic Mass: 380.22122616
• SMILES: C1(C(=O)NCCN1CCCc1ccccc1)CC(=O)NCCc1cnccc1
• Canonical SMILES: O=C(CC1N(CCNC1=O)CCCc1ccccc1)NCCc1cccnc1
• InChI: InChI=1S/C22H28N4O2/c27-21(24-12-10-19-8-4-11-23-17-19)16-20-22(28)25-13-15-26(20)14-5-9-18-6-2-1-3-7-18/h1-4,6-8,11,17,20H,5,9-10,12-16H2,(H,24,27)(H,25,28)
• InChIKey: TVYGSSMNTHPMRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.115255
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.1684142
• LogD (pH = 7.4): 1.3385403
• Log P: 1.510212
• Molar Refractivity: 109.2501 cm^3
• Polarizability: 42.418007 Å^3
• Polar Surface Area: 74.33 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: 2.24
• LOG S: -2.52
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 9