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

• ChemBase ID: 501965
• Molecular Formular: C25H29N5O2
• Molecular Mass: 431.53006
• Monoisotopic Mass: 431.23212519
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCn1nccc1)CC(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(CC1N(CCNC1=O)CC(c1ccccc1)c1ccccc1)NCCn1cccn1
• InChI: InChI=1S/C25H29N5O2/c31-24(26-14-17-30-15-7-12-28-30)18-23-25(32)27-13-16-29(23)19-22(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-12,15,22-23H,13-14,16-19H2,(H,26,31)(H,27,32)
• InChIKey: QMMLQSDYIZMOEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.092228
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.032238405
• LogD (pH = 7.4): 1.6588943
• Log P: 1.9985391
• Molar Refractivity: 134.9974 cm^3
• Polarizability: 47.87571 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.28
• LOG S: -2.82
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 9