8-fluoro-4-oxo-N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]-1,4-dihydroquinoline-2-carboxamide

• ChemBase ID: 423330
• Molecular Formular: C21H21FN4O2
• Molecular Mass: 380.4154432
• Monoisotopic Mass: 380.16485415
• SMILES: [nH]1c(cc(=O)c2c1c(F)ccc2)C(=O)NC1CN(Cc2ncccc2)CCC1
• Canonical SMILES: O=C(c1cc(=O)c2c([nH]1)c(F)ccc2)NC1CCCN(C1)Cc1ccccn1
• InChI: InChI=1S/C21H21FN4O2/c22-17-8-3-7-16-19(27)11-18(25-20(16)17)21(28)24-15-6-4-10-26(13-15)12-14-5-1-2-9-23-14/h1-3,5,7-9,11,15H,4,6,10,12-13H2,(H,24,28)(H,25,27)
• InChIKey: IFDXFPYWOZBYBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-fluoro-4-oxo-N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]-1,4-dihydroquinoline-2-carboxamide
• IUPAC Traditional name: 8-fluoro-4-oxo-N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]-1H-quinoline-2-carboxamide
• Synonyms: 8-fluoro-4-oxo-N-[1-(2-pyridinylmethyl)-3-piperidinyl]-1,4-dihydro-2-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.362431
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5566107
• LogD (pH = 7.4): 1.8846577
• Log P: 2.0121076
• Molar Refractivity: 106.4231 cm^3
• Polarizability: 39.33495 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.12
• LOG S: -2.48
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 4