2-{1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(2-phenylethyl)acetamide

• ChemBase ID: 757437
• Molecular Formular: C23H29N3O4
• Molecular Mass: 411.49406
• Monoisotopic Mass: 411.21580642
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1ccccc1)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CN1CCNC(=O)C1CC(=O)NCCc1ccccc1
• InChI: InChI=1S/C23H29N3O4/c1-29-20-9-8-18(14-21(20)30-2)16-26-13-12-25-23(28)19(26)15-22(27)24-11-10-17-6-4-3-5-7-17/h3-9,14,19H,10-13,15-16H2,1-2H3,(H,24,27)(H,25,28)
• InChIKey: VMRDGZNSKRRYCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(2-phenylethyl)acetamide
• IUPAC Traditional name: 2-{1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(2-phenylethyl)acetamide
• Synonyms: 2-[1-(3,4-dimethoxybenzyl)-3-oxo-2-piperazinyl]-N-(2-phenylethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.800548
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1731398
• LogD (pH = 7.4): 1.6673948
• Log P: 1.679312
• Molar Refractivity: 114.9774 cm^3
• Polarizability: 44.746456 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.65
• LOG S: -2.0
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 7