6-fluoro-4-{4-[2-(1H-pyrrol-1-yl)ethyl]piperazine-1-carbonyl}-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase ID: 339413
• Molecular Formular: C20H23FN4O2
• Molecular Mass: 370.4206232
• Monoisotopic Mass: 370.18050422
• SMILES: C1(C(=O)N2CCN(CC2)CCn2cccc2)c2c(NC(=O)C1)ccc(c2)F
• Canonical SMILES: O=C1Nc2ccc(cc2C(C1)C(=O)N1CCN(CC1)CCn1cccc1)F
• InChI: InChI=1S/C20H23FN4O2/c21-15-3-4-18-16(13-15)17(14-19(26)22-18)20(27)25-11-9-24(10-12-25)8-7-23-5-1-2-6-23/h1-6,13,17H,7-12,14H2,(H,22,26)
• InChIKey: RDRAAVRIAMVQJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-4-{4-[2-(1H-pyrrol-1-yl)ethyl]piperazine-1-carbonyl}-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC Traditional name: 6-fluoro-4-{4-[2-(pyrrol-1-yl)ethyl]piperazine-1-carbonyl}-3,4-dihydro-1H-quinolin-2-one
• Synonyms: 6-fluoro-4-({4-[2-(1H-pyrrol-1-yl)ethyl]-1-piperazinyl}carbonyl)-3,4-dihydro-2(1H)-quinolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.933336
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.24923751
• LogD (pH = 7.4): 1.2534205
• Log P: 1.4748755
• Molar Refractivity: 102.0524 cm^3
• Polarizability: 38.12046 Å^3
• Polar Surface Area: 57.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.86
• LOG S: -3.49
• Polar Surface Area: 57.58 Å^2
• Rotatable Bonds: 4