2-[1-(2,2-diphenylethyl)-3-oxopiperazin-2-yl]-N-[3-(1H-pyrazol-1-yl)propyl]acetamide

• ChemBase ID: 843639
• Molecular Formular: C26H31N5O2
• Molecular Mass: 445.55664
• Monoisotopic Mass: 445.24777526
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCn1nccc1)CC(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(CC1N(CCNC1=O)CC(c1ccccc1)c1ccccc1)NCCCn1cccn1
• InChI: InChI=1S/C26H31N5O2/c32-25(27-13-7-16-31-17-8-14-29-31)19-24-26(33)28-15-18-30(24)20-23(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-6,8-12,14,17,23-24H,7,13,15-16,18-20H2,(H,27,32)(H,28,33)
• InChIKey: GTLGQPXUFOCXSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(2,2-diphenylethyl)-3-oxopiperazin-2-yl]-N-[3-(1H-pyrazol-1-yl)propyl]acetamide
• IUPAC Traditional name: 2-[1-(2,2-diphenylethyl)-3-oxopiperazin-2-yl]-N-[3-(pyrazol-1-yl)propyl]acetamide
• Synonyms: 2-[1-(2,2-diphenylethyl)-3-oxo-2-piperazinyl]-N-[3-(1H-pyrazol-1-yl)propyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.220121
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.09219364
• LogD (pH = 7.4): 1.7188628
• Log P: 2.0584989
• Molar Refractivity: 139.8628 cm^3
• Polarizability: 49.71826 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.46
• LOG S: -3.21
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 10