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

• ChemBase ID: 570579
• Molecular Formular: C26H31ClN4O
• Molecular Mass: 451.00354
• Monoisotopic Mass: 450.21863931
• SMILES: c1(n(ncc1)C1CCN(CC1)Cc1ccc(CC(C)C)cc1)NC(=O)c1c(Cl)cccc1
• Canonical SMILES: CC(Cc1ccc(cc1)CN1CCC(CC1)n1nccc1NC(=O)c1ccccc1Cl)C
• InChI: InChI=1S/C26H31ClN4O/c1-19(2)17-20-7-9-21(10-8-20)18-30-15-12-22(13-16-30)31-25(11-14-28-31)29-26(32)23-5-3-4-6-24(23)27/h3-11,14,19,22H,12-13,15-18H2,1-2H3,(H,29,32)
• InChIKey: MBBDMGDCWNOQLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.209951
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.616941
• LogD (pH = 7.4): 4.328508
• Log P: 5.6271834
• Molar Refractivity: 143.4085 cm^3
• Polarizability: 50.27527 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.88
• LOG S: -6.89
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6