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

• ChemBase ID: 393593
• Molecular Formular: C21H26N4O2
• Molecular Mass: 366.45674
• Monoisotopic Mass: 366.20557609
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCc1ccccc1)Cc1ncccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccccn1)NCCCc1ccccc1
• InChI: InChI=1S/C21H26N4O2/c26-20(23-12-6-9-17-7-2-1-3-8-17)15-19-21(27)24-13-14-25(19)16-18-10-4-5-11-22-18/h1-5,7-8,10-11,19H,6,9,12-16H2,(H,23,26)(H,24,27)
• InChIKey: CCJUBAMFICISLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.912857
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1169388
• LogD (pH = 7.4): 1.300108
• Log P: 1.3030226
• Molar Refractivity: 103.9729 cm^3
• Polarizability: 40.6508 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.88
• LOG S: -2.19
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 8