N-[(3-methoxyphenyl)methyl]-N-methyl-2-[3-oxo-1-(3-phenylpropyl)piperazin-2-yl]acetamide

• ChemBase ID: 824667
• Molecular Formular: C24H31N3O3
• Molecular Mass: 409.52124
• Monoisotopic Mass: 409.23654187
• SMILES: C(C1C(=O)NCCN1CCCc1ccccc1)C(=O)N(Cc1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)CN(C(=O)CC1N(CCCc2ccccc2)CCNC1=O)C
• InChI: InChI=1S/C24H31N3O3/c1-26(18-20-10-6-12-21(16-20)30-2)23(28)17-22-24(29)25-13-15-27(22)14-7-11-19-8-4-3-5-9-19/h3-6,8-10,12,16,22H,7,11,13-15,17-18H2,1-2H3,(H,25,29)
• InChIKey: ZYRMANWEGFFWII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.125848
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.87015396
• LogD (pH = 7.4): 2.318301
• Log P: 2.505228
• Molar Refractivity: 118.0119 cm^3
• Polarizability: 45.833 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.67
• LOG S: -2.6
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 8