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

• ChemBase ID: 855389
• Molecular Formular: C22H22ClFN4O
• Molecular Mass: 412.8876832
• Monoisotopic Mass: 412.14661724
• SMILES: c1(n(ncc1)C1CCN(Cc2c(F)cccc2)CC1)NC(=O)c1c(Cl)cccc1
• Canonical SMILES: Fc1ccccc1CN1CCC(CC1)n1nccc1NC(=O)c1ccccc1Cl
• InChI: InChI=1S/C22H22ClFN4O/c23-19-7-3-2-6-18(19)22(29)26-21-9-12-25-28(21)17-10-13-27(14-11-17)15-16-5-1-4-8-20(16)24/h1-9,12,17H,10-11,13-15H2,(H,26,29)
• InChIKey: ZNLLDJJQPUNRPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.209941
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7538713
• LogD (pH = 7.4): 3.4955754
• Log P: 4.0803075
• Molar Refractivity: 124.8331 cm^3
• Polarizability: 42.656265 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.07
• LOG S: -5.67
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5