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

• ChemBase ID: 532535
• Molecular Formular: C24H26ClN5O2
• Molecular Mass: 451.94854
• Monoisotopic Mass: 451.17750278
• SMILES: c1(n(ncc1)C1CCN(CC1)Cc1ccc(NC(=O)C)cc1)NC(=O)c1c(Cl)cccc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN1CCC(CC1)n1nccc1NC(=O)c1ccccc1Cl
• InChI: InChI=1S/C24H26ClN5O2/c1-17(31)27-19-8-6-18(7-9-19)16-29-14-11-20(12-15-29)30-23(10-13-26-30)28-24(32)21-4-2-3-5-22(21)25/h2-10,13,20H,11-12,14-16H2,1H3,(H,27,31)(H,28,32)
• InChIKey: KKLUKVOLHGSPTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.179917
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.32728174
• LogD (pH = 7.4): 2.0838482
• Log P: 3.1753159
• Molar Refractivity: 139.4797 cm^3
• Polarizability: 47.872486 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 2
• Log P: 1.94
• LOG S: -5.95