3-benzyl-4-(2-methoxyquinoline-4-carbonyl)piperazin-2-one

• ChemBase ID: 692889
• Molecular Formular: C22H21N3O3
• Molecular Mass: 375.42044
• Monoisotopic Mass: 375.15829155
• SMILES: N1(C(=O)c2c3c(nc(c2)OC)cccc3)C(C(=O)NCC1)Cc1ccccc1
• Canonical SMILES: COc1nc2ccccc2c(c1)C(=O)N1CCNC(=O)C1Cc1ccccc1
• InChI: InChI=1S/C22H21N3O3/c1-28-20-14-17(16-9-5-6-10-18(16)24-20)22(27)25-12-11-23-21(26)19(25)13-15-7-3-2-4-8-15/h2-10,14,19H,11-13H2,1H3,(H,23,26)
• InChIKey: ALEAEYLUVVSPME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-4-(2-methoxyquinoline-4-carbonyl)piperazin-2-one
• IUPAC Traditional name: 3-benzyl-4-(2-methoxyquinoline-4-carbonyl)piperazin-2-one
• Synonyms: 3-benzyl-4-[(2-methoxyquinolin-4-yl)carbonyl]piperazin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.899761
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8139544
• LogD (pH = 7.4): 2.8139613
• Log P: 2.8139615
• Molar Refractivity: 105.5752 cm^3
• Polarizability: 41.580666 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.72
• LOG S: -3.41
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 4