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

• ChemBase ID: 429286
• Molecular Formular: C26H28N4O2
• Molecular Mass: 428.52612
• Monoisotopic Mass: 428.22122616
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC(c1ccccc1)c1ccccc1)Cc1cnccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccnc1)NCC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C26H28N4O2/c31-25(16-24-26(32)28-14-15-30(24)19-20-8-7-13-27-17-20)29-18-23(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-13,17,23-24H,14-16,18-19H2,(H,28,32)(H,29,31)
• InChIKey: CXGCLKYYCZDQBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.898835
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6873994
• LogD (pH = 7.4): 2.2602983
• Log P: 2.275759
• Molar Refractivity: 124.4607 cm^3
• Polarizability: 48.408997 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: 2.94
• LOG S: -2.92
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 8