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

• ChemBase ID: 667849
• Molecular Formular: C23H29N3O4
• Molecular Mass: 411.49406
• Monoisotopic Mass: 411.21580642
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1cc(OC)ccc1)Cc1c(OC)cccc1
• Canonical SMILES: COc1cccc(c1)CCNC(=O)CC1C(=O)NCCN1Cc1ccccc1OC
• InChI: InChI=1S/C23H29N3O4/c1-29-19-8-5-6-17(14-19)10-11-24-22(27)15-20-23(28)25-12-13-26(20)16-18-7-3-4-9-21(18)30-2/h3-9,14,20H,10-13,15-16H2,1-2H3,(H,24,27)(H,25,28)
• InChIKey: OKANJVYKYLIBGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Log P: 1.679312
• Molar Refractivity: 114.9774 cm^3
• Polarizability: 44.74476 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 13.967042
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.027155
• LogD (pH = 7.4): 1.6606183

供应商提供(Chembridge)

• Log P: 2.83
• LOG S: -1.75
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 2