N-(1-{1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2-methoxybenzamide

• ChemBase ID: 369303
• Molecular Formular: C23H24ClFN4O2
• Molecular Mass: 442.9136632
• Monoisotopic Mass: 442.15718193
• SMILES: c1(n(ncc1)C1CCN(Cc2c(F)cccc2Cl)CC1)NC(=O)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C(=O)Nc1ccnn1C1CCN(CC1)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C23H24ClFN4O2/c1-31-21-8-3-2-5-17(21)23(30)27-22-9-12-26-29(22)16-10-13-28(14-11-16)15-18-19(24)6-4-7-20(18)25/h2-9,12,16H,10-11,13-15H2,1H3,(H,27,30)
• InChIKey: LIAZJPSLPOCFAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2-methoxybenzamide
• IUPAC Traditional name: N-(2-{1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl}pyrazol-3-yl)-2-methoxybenzamide
• Synonyms: N-{1-[1-(2-chloro-6-fluorobenzyl)-4-piperidinyl]-1H-pyrazol-5-yl}-2-methoxybenzamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 1
• Log P: 3.9
• LOG S: -5.6

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.291688
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3031588
• LogD (pH = 7.4): 3.7413373
• Log P: 3.9226363
• Molar Refractivity: 131.2963 cm^3
• Polarizability: 45.183796 Å^3
• Polar Surface Area: 59.39 Å^2