2-{1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-(3-phenylpropyl)acetamide

• ChemBase ID: 729826
• Molecular Formular: C23H29N3O2
• Molecular Mass: 379.49526
• Monoisotopic Mass: 379.22597718
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCc1ccccc1)Cc1c(C)cccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccccc1C)NCCCc1ccccc1
• InChI: InChI=1S/C23H29N3O2/c1-18-8-5-6-12-20(18)17-26-15-14-25-23(28)21(26)16-22(27)24-13-7-11-19-9-3-2-4-10-19/h2-6,8-10,12,21H,7,11,13-17H2,1H3,(H,24,27)(H,25,28)
• InChIKey: ONLAILRVNJLKGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-(3-phenylpropyl)acetamide
• IUPAC Traditional name: 2-{1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-(3-phenylpropyl)acetamide
• Synonyms: 2-[1-(2-methylbenzyl)-3-oxo-2-piperazinyl]-N-(3-phenylpropyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.29468
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5863054
• LogD (pH = 7.4): 2.844742
• Log P: 2.9526446
• Molar Refractivity: 111.6932 cm^3
• Polarizability: 43.32171 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.82
• LOG S: -2.58
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 8