N-{1-[1-(quinolin-4-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}pyridine-3-carboxamide

• ChemBase ID: 459566
• Molecular Formular: C24H24N6O
• Molecular Mass: 412.48696
• Monoisotopic Mass: 412.20115942
• SMILES: c1(n(ncc1)C1CCN(Cc2c3c(ncc2)cccc3)CC1)NC(=O)c1cnccc1
• Canonical SMILES: O=C(c1cccnc1)Nc1ccnn1C1CCN(CC1)Cc1ccnc2c1cccc2
• InChI: InChI=1S/C24H24N6O/c31-24(18-4-3-11-25-16-18)28-23-8-13-27-30(23)20-9-14-29(15-10-20)17-19-7-12-26-22-6-2-1-5-21(19)22/h1-8,11-13,16,20H,9-10,14-15,17H2,(H,28,31)
• InChIKey: MCUKKBNCGSXWAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(quinolin-4-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}pyridine-3-carboxamide
• IUPAC Traditional name: N-{2-[1-(quinolin-4-ylmethyl)piperidin-4-yl]pyrazol-3-yl}pyridine-3-carboxamide
• Synonyms: N-{1-[1-(4-quinolinylmethyl)-4-piperidinyl]-1H-pyrazol-5-yl}nicotinamide

CALCULATED PROPERTIES

JChem

• Log P: 2.2735431
• Molar Refractivity: 131.5763 cm^3
• Polarizability: 46.836468 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.002369
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8917159
• LogD (pH = 7.4): 0.7413437

供应商提供(Chembridge)

• Log P: 1.89
• LOG S: -4.67
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 5
• H Acceptors: 6
• H Donor: 1