N-(1-{1-[(6-fluoroquinolin-2-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)benzamide

• ChemBase ID: 317578
• Molecular Formular: C25H24FN5O
• Molecular Mass: 429.4893632
• Monoisotopic Mass: 429.19648863
• SMILES: c1(n(ncc1)C1CCN(Cc2nc3c(cc(cc3)F)cc2)CC1)NC(=O)c1ccccc1
• Canonical SMILES: Fc1ccc2c(c1)ccc(n2)CN1CCC(CC1)n1nccc1NC(=O)c1ccccc1
• InChI: InChI=1S/C25H24FN5O/c26-20-7-9-23-19(16-20)6-8-21(28-23)17-30-14-11-22(12-15-30)31-24(10-13-27-31)29-25(32)18-4-2-1-3-5-18/h1-10,13,16,22H,11-12,14-15,17H2,(H,29,32)
• InChIKey: BLHLRAUVSOYZBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{1-[(6-fluoroquinolin-2-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)benzamide
• IUPAC Traditional name: N-(2-{1-[(6-fluoroquinolin-2-yl)methyl]piperidin-4-yl}pyrazol-3-yl)benzamide
• Synonyms: N-(1-{1-[(6-fluoro-2-quinolinyl)methyl]-4-piperidinyl}-1H-pyrazol-5-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.146092
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6768687
• LogD (pH = 7.4): 3.333276
• Log P: 3.7153895
• Molar Refractivity: 133.4274 cm^3
• Polarizability: 47.367912 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.11
• LOG S: -5.99
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5