N-benzyl-3-[4-(2-methoxyphenyl)-3-oxopiperazin-1-yl]-N-methylpropanamide

• ChemBase ID: 315712
• Molecular Formular: C22H27N3O3
• Molecular Mass: 381.46808
• Monoisotopic Mass: 381.20524174
• SMILES: N1(C(=O)CN(CCC(=O)N(Cc2ccccc2)C)CC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1CCN(CC1=O)CCC(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C22H27N3O3/c1-23(16-18-8-4-3-5-9-18)21(26)12-13-24-14-15-25(22(27)17-24)19-10-6-7-11-20(19)28-2/h3-11H,12-17H2,1-2H3
• InChIKey: PRADNHXQBVOFHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-3-[4-(2-methoxyphenyl)-3-oxopiperazin-1-yl]-N-methylpropanamide
• IUPAC Traditional name: N-benzyl-3-[4-(2-methoxyphenyl)-3-oxopiperazin-1-yl]-N-methylpropanamide
• Synonyms: N-benzyl-3-[4-(2-methoxyphenyl)-3-oxo-1-piperazinyl]-N-methylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.494923
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1059687
• LogD (pH = 7.4): 1.7006377
• Log P: 1.7172033
• Molar Refractivity: 108.9723 cm^3
• Polarizability: 42.214363 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.58
• LOG S: -4.18
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 7