6-methoxy-4-(3-oxo-4-phenylpiperazine-1-carbonyl)-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase ID: 787926
• Molecular Formular: C21H21N3O4
• Molecular Mass: 379.40914
• Monoisotopic Mass: 379.15320617
• SMILES: C(=O)(N1CC(=O)N(CC1)c1ccccc1)C1c2c(NC(=O)C1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)N1CCN(C(=O)C1)c1ccccc1
• InChI: InChI=1S/C21H21N3O4/c1-28-15-7-8-18-16(11-15)17(12-19(25)22-18)21(27)23-9-10-24(20(26)13-23)14-5-3-2-4-6-14/h2-8,11,17H,9-10,12-13H2,1H3,(H,22,25)
• InChIKey: AKISNZCIJWPJGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-4-(3-oxo-4-phenylpiperazine-1-carbonyl)-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC Traditional name: 6-methoxy-4-(3-oxo-4-phenylpiperazine-1-carbonyl)-3,4-dihydro-1H-quinolin-2-one
• Synonyms: 6-methoxy-4-[(3-oxo-4-phenyl-1-piperazinyl)carbonyl]-3,4-dihydro-2(1H)-quinolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.189455
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.82692796
• LogD (pH = 7.4): 0.8269279
• Log P: 0.82692796
• Molar Refractivity: 104.0134 cm^3
• Polarizability: 39.33554 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.22
• LOG S: -3.01
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 3