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

• ChemBase ID: 449172
• Molecular Formular: C23H29N3O3
• Molecular Mass: 395.49466
• Monoisotopic Mass: 395.2208918
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCc1ccccc1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CCNC(=O)C1CC(=O)NCCCc1ccccc1
• InChI: InChI=1S/C23H29N3O3/c1-29-20-11-5-9-19(15-20)17-26-14-13-25-23(28)21(26)16-22(27)24-12-6-10-18-7-3-2-4-8-18/h2-5,7-9,11,15,21H,6,10,12-14,16-17H2,1H3,(H,24,27)(H,25,28)
• InChIKey: VUQDQPVTQSQDRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.043879
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.520289
• LogD (pH = 7.4): 2.2561774
• Log P: 2.2815518
• Molar Refractivity: 113.1152 cm^3
• Polarizability: 44.06678 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.29
• LOG S: -2.38
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 8