N-[2-(3-carbamoylpiperidin-1-yl)ethyl]-7-fluoro-2-methylquinoline-4-carboxamide

• ChemBase ID: 732646
• Molecular Formular: C19H23FN4O2
• Molecular Mass: 358.4099232
• Monoisotopic Mass: 358.18050422
• SMILES: c12c(c(C(=O)NCCN3CC(C(=O)N)CCC3)cc(n1)C)ccc(c2)F
• Canonical SMILES: NC(=O)C1CCCN(C1)CCNC(=O)c1cc(C)nc2c1ccc(c2)F
• InChI: InChI=1S/C19H23FN4O2/c1-12-9-16(15-5-4-14(20)10-17(15)23-12)19(26)22-6-8-24-7-2-3-13(11-24)18(21)25/h4-5,9-10,13H,2-3,6-8,11H2,1H3,(H2,21,25)(H,22,26)
• InChIKey: FDBKXVDNQQLTRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3-carbamoylpiperidin-1-yl)ethyl]-7-fluoro-2-methylquinoline-4-carboxamide
• IUPAC Traditional name: N-[2-(3-carbamoylpiperidin-1-yl)ethyl]-7-fluoro-2-methylquinoline-4-carboxamide
• Synonyms: N-{2-[3-(aminocarbonyl)-1-piperidinyl]ethyl}-7-fluoro-2-methyl-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.000035
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.832769
• LogD (pH = 7.4): -0.062546775
• Log P: 0.92000896
• Molar Refractivity: 96.8315 cm^3
• Polarizability: 37.93983 Å^3
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.55
• LOG S: -2.28
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 5