2-(1-benzyl-3-oxopiperazin-2-yl)-N-[2-(2-methoxyphenyl)ethyl]acetamide

• ChemBase ID: 475666
• Molecular Formular: C22H27N3O3
• Molecular Mass: 381.46808
• Monoisotopic Mass: 381.20524174
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1c(OC)cccc1)Cc1ccccc1
• Canonical SMILES: COc1ccccc1CCNC(=O)CC1C(=O)NCCN1Cc1ccccc1
• InChI: InChI=1S/C22H27N3O3/c1-28-20-10-6-5-9-18(20)11-12-23-21(26)15-19-22(27)24-13-14-25(19)16-17-7-3-2-4-8-17/h2-10,19H,11-16H2,1H3,(H,23,26)(H,24,27)
• InChIKey: VVCFLNAGZNEXJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.978404
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6836733
• LogD (pH = 7.4): 1.7697896
• Log P: 1.8369832
• Molar Refractivity: 108.5142 cm^3
• Polarizability: 42.22471 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.91
• LOG S: -2.15
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 7