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

• ChemBase ID: 549810
• Molecular Formular: C23H29N3O3
• Molecular Mass: 395.49466
• Monoisotopic Mass: 395.2208918
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCc1ccccc1)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1CCNC(=O)C1CC(=O)NCCCc1ccccc1
• InChI: InChI=1S/C23H29N3O3/c1-29-21-12-6-5-11-19(21)17-26-15-14-25-23(28)20(26)16-22(27)24-13-7-10-18-8-3-2-4-9-18/h2-6,8-9,11-12,20H,7,10,13-17H2,1H3,(H,24,27)(H,25,28)
• InChIKey: JHHUHHZJUHPWSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): 1.629395
• LogD (pH = 7.4): 2.2628589
• Log P: 2.2815518
• Molar Refractivity: 113.1152 cm^3
• Polarizability: 44.066994 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 14.048094
• H Acceptors: 4
• H Donor: 2

供应商提供(Chembridge)

• Log P: 3.29
• LOG S: -2.24
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 8
• H Acceptors: 4
• H Donor: 2