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

• ChemBase ID: 481745
• Molecular Formular: C16H22N4O4
• Molecular Mass: 334.37028
• Monoisotopic Mass: 334.1641052
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC(=O)N)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1CCNC(=O)C1CC(=O)NCC(=O)N
• InChI: InChI=1S/C16H22N4O4/c1-24-13-5-3-2-4-11(13)10-20-7-6-18-16(23)12(20)8-15(22)19-9-14(17)21/h2-5,12H,6-10H2,1H3,(H2,17,21)(H,18,23)(H,19,22)
• InChIKey: SWIYNHHGROUKNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.809522
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.1805923
• LogD (pH = 7.4): -1.5251048
• Log P: -1.5051104
• Molar Refractivity: 87.0534 cm^3
• Polarizability: 33.898243 Å^3
• Polar Surface Area: 113.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.59
• LOG S: -1.59
• Polar Surface Area: 113.76 Å^2
• Rotatable Bonds: 7