1-cyclopentyl-4-[4-(naphthalen-2-yl)-1H-pyrazol-5-yl]piperidine

• ChemBase ID: 586167
• Molecular Formular: C23H27N3
• Molecular Mass: 345.48058
• Monoisotopic Mass: 345.22049788
• SMILES: c1(c([nH]nc1)C1CCN(CC1)C1CCCC1)c1cc2c(cc1)cccc2
• Canonical SMILES: C1CCC(C1)N1CCC(CC1)c1[nH]ncc1c1ccc2c(c1)cccc2
• InChI: InChI=1S/C23H27N3/c1-2-6-19-15-20(10-9-17(19)5-1)22-16-24-25-23(22)18-11-13-26(14-12-18)21-7-3-4-8-21/h1-2,5-6,9-10,15-16,18,21H,3-4,7-8,11-14H2,(H,24,25)
• InChIKey: GHDBFQDLMHUCAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopentyl-4-[4-(naphthalen-2-yl)-1H-pyrazol-5-yl]piperidine
• IUPAC Traditional name: 1-cyclopentyl-4-[4-(naphthalen-2-yl)-2H-pyrazol-3-yl]piperidine
• Synonyms: 1-cyclopentyl-4-[4-(2-naphthyl)-1H-pyrazol-5-yl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.42853
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1433342
• LogD (pH = 7.4): 2.0895727
• Log P: 4.5989943
• Molar Refractivity: 108.4152 cm^3
• Polarizability: 44.186245 Å^3
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.8
• LOG S: -5.98
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 3