6-fluoro-2-(1-methyl-1H-pyrazol-4-yl)-4-{octahydro-1H-pyrido[1,2-a]piperazine-2-carbonyl}quinoline

• ChemBase ID: 844532
• Molecular Formular: C22H24FN5O
• Molecular Mass: 393.4572632
• Monoisotopic Mass: 393.19648863
• SMILES: c1(C(=O)N2CC3N(CC2)CCCC3)c2c(nc(c3cn(nc3)C)c1)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)c(cc(n2)c1cnn(c1)C)C(=O)N1CCN2C(C1)CCCC2
• InChI: InChI=1S/C22H24FN5O/c1-26-13-15(12-24-26)21-11-19(18-10-16(23)5-6-20(18)25-21)22(29)28-9-8-27-7-3-2-4-17(27)14-28/h5-6,10-13,17H,2-4,7-9,14H2,1H3
• InChIKey: NERVXLOVIBEURB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-2-(1-methyl-1H-pyrazol-4-yl)-4-{octahydro-1H-pyrido[1,2-a]piperazine-2-carbonyl}quinoline
• IUPAC Traditional name: 6-fluoro-2-(1-methylpyrazol-4-yl)-4-{octahydropyrido[1,2-a]piperazine-2-carbonyl}quinoline
• Synonyms: 2-{[6-fluoro-2-(1-methyl-1H-pyrazol-4-yl)quinolin-4-yl]carbonyl}octahydro-2H-pyrido[1,2-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8406025
• LogD (pH = 7.4): 2.459697
• Log P: 2.7897835
• Molar Refractivity: 120.5974 cm^3
• Polarizability: 43.756382 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.97
• LOG S: -4.61
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 2