2-[2-(pyrrolidine-1-carbonyl)piperazine-1-carbonyl]-1,4-dihydroquinolin-4-one

• ChemBase ID: 520035
• Molecular Formular: C19H22N4O3
• Molecular Mass: 354.40298
• Monoisotopic Mass: 354.16919058
• SMILES: N1(C(C(=O)N2CCCC2)CNCC1)C(=O)c1[nH]c2c(c(=O)c1)cccc2
• Canonical SMILES: O=C(C1CNCCN1C(=O)c1cc(=O)c2c([nH]1)cccc2)N1CCCC1
• InChI: InChI=1S/C19H22N4O3/c24-17-11-15(21-14-6-2-1-5-13(14)17)18(25)23-10-7-20-12-16(23)19(26)22-8-3-4-9-22/h1-2,5-6,11,16,20H,3-4,7-10,12H2,(H,21,24)
• InChIKey: FIYVRFCWBCXNDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(pyrrolidine-1-carbonyl)piperazine-1-carbonyl]-1,4-dihydroquinolin-4-one
• IUPAC Traditional name: 2-[2-(pyrrolidine-1-carbonyl)piperazine-1-carbonyl]-1H-quinolin-4-one
• Synonyms: 2-{[2-(1-pyrrolidinylcarbonyl)-1-piperazinyl]carbonyl}-4(1H)-quinolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.26583
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0580626
• LogD (pH = 7.4): 0.22464505
• Log P: 0.19342868
• Molar Refractivity: 99.6815 cm^3
• Polarizability: 36.993515 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.43
• LOG S: -3.0
• Polar Surface Area: 85.51 Å^2
• Rotatable Bonds: 2