3-(4-ethyl-1H-pyrazol-5-yl)-1-(naphthalen-1-ylmethyl)piperidine

• ChemBase ID: 454791
• Molecular Formular: C21H25N3
• Molecular Mass: 319.4433
• Monoisotopic Mass: 319.20484782
• SMILES: c1(c(cn[nH]1)CC)C1CN(Cc2c3c(ccc2)cccc3)CCC1
• Canonical SMILES: CCc1cn[nH]c1C1CCCN(C1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C21H25N3/c1-2-16-13-22-23-21(16)19-10-6-12-24(15-19)14-18-9-5-8-17-7-3-4-11-20(17)18/h3-5,7-9,11,13,19H,2,6,10,12,14-15H2,1H3,(H,22,23)
• InChIKey: AFPKZJPFSXTCJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-ethyl-1H-pyrazol-5-yl)-1-(naphthalen-1-ylmethyl)piperidine
• IUPAC Traditional name: 3-(4-ethyl-2H-pyrazol-3-yl)-1-(naphthalen-1-ylmethyl)piperidine
• Synonyms: 3-(4-ethyl-1H-pyrazol-5-yl)-1-(1-naphthylmethyl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.42481
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8734177
• LogD (pH = 7.4): 1.8784895
• Log P: 4.321087
• Molar Refractivity: 101.0218 cm^3
• Polarizability: 39.712933 Å^3
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.51
• LOG S: -4.52
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 3