1-[(3-chlorophenyl)methyl]-3-[4-(2-methylpropyl)-1H-pyrazol-5-yl]piperidine

• ChemBase ID: 440198
• Molecular Formular: C19H26ClN3
• Molecular Mass: 331.88284
• Monoisotopic Mass: 331.18152553
• SMILES: c1(c(C2CN(Cc3cc(Cl)ccc3)CCC2)[nH]nc1)CC(C)C
• Canonical SMILES: CC(Cc1cn[nH]c1C1CCCN(C1)Cc1cccc(c1)Cl)C
• InChI: InChI=1S/C19H26ClN3/c1-14(2)9-17-11-21-22-19(17)16-6-4-8-23(13-16)12-15-5-3-7-18(20)10-15/h3,5,7,10-11,14,16H,4,6,8-9,12-13H2,1-2H3,(H,21,22)
• InChIKey: RWMZTJPKYORNEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-chlorophenyl)methyl]-3-[4-(2-methylpropyl)-1H-pyrazol-5-yl]piperidine
• IUPAC Traditional name: 1-[(3-chlorophenyl)methyl]-3-[4-(2-methylpropyl)-2H-pyrazol-3-yl]piperidine
• Synonyms: 1-(3-chlorobenzyl)-3-(4-isobutyl-1H-pyrazol-5-yl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.367632
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7908314
• LogD (pH = 7.4): 3.542004
• Log P: 4.6672425
• Molar Refractivity: 98.526 cm^3
• Polarizability: 37.64745 Å^3
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.98
• LOG S: -4.6
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 4