N-cyclopropyl-1-(6-fluoro-2-oxo-1,2-dihydroquinoline-4-carbonyl)piperazine-2-carboxamide

• ChemBase ID: 727433
• Molecular Formular: C18H19FN4O3
• Molecular Mass: 358.3668632
• Monoisotopic Mass: 358.14411871
• SMILES: c1(C(=O)N2C(C(=O)NC3CC3)CNCC2)c2c([nH]c(=O)c1)ccc(c2)F
• Canonical SMILES: O=C(C1CNCCN1C(=O)c1cc(=O)[nH]c2c1cc(F)cc2)NC1CC1
• InChI: InChI=1S/C18H19FN4O3/c19-10-1-4-14-12(7-10)13(8-16(24)22-14)18(26)23-6-5-20-9-15(23)17(25)21-11-2-3-11/h1,4,7-8,11,15,20H,2-3,5-6,9H2,(H,21,25)(H,22,24)
• InChIKey: TZJLNSXOOAGNDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-1-(6-fluoro-2-oxo-1,2-dihydroquinoline-4-carbonyl)piperazine-2-carboxamide
• IUPAC Traditional name: N-cyclopropyl-1-(6-fluoro-2-oxo-1H-quinoline-4-carbonyl)piperazine-2-carboxamide
• Synonyms: N-cyclopropyl-1-[(6-fluoro-2-oxo-1,2-dihydro-4-quinolinyl)carbonyl]-2-piperazinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.487344
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.6642071
• LogD (pH = 7.4): -0.25870365
• Log P: -0.092349775
• Molar Refractivity: 93.6258 cm^3
• Polarizability: 34.955856 Å^3
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.25
• LOG S: -2.91
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 3