4-[4-(3-methoxyphenyl)-3-oxopiperazine-1-carbonyl]-1,2-dihydroquinolin-2-one

• ChemBase ID: 862303
• Molecular Formular: C21H19N3O4
• Molecular Mass: 377.39326
• Monoisotopic Mass: 377.1375561
• SMILES: c1(C(=O)N2CC(=O)N(c3cc(OC)ccc3)CC2)c2c([nH]c(=O)c1)cccc2
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1=O)C(=O)c1cc(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C21H19N3O4/c1-28-15-6-4-5-14(11-15)24-10-9-23(13-20(24)26)21(27)17-12-19(25)22-18-8-3-2-7-16(17)18/h2-8,11-12H,9-10,13H2,1H3,(H,22,25)
• InChIKey: TZPUIKAQXVGOCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(3-methoxyphenyl)-3-oxopiperazine-1-carbonyl]-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 4-[4-(3-methoxyphenyl)-3-oxopiperazine-1-carbonyl]-1H-quinolin-2-one
• Synonyms: 4-{[4-(3-methoxyphenyl)-3-oxo-1-piperazinyl]carbonyl}-2(1H)-quinolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.326302
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1757939
• LogD (pH = 7.4): 1.1757936
• Log P: 1.1757941
• Molar Refractivity: 104.866 cm^3
• Polarizability: 39.15794 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: 1.21
• LOG S: -2.98
• Polar Surface Area: 82.71 Å^2
• Rotatable Bonds: 3