4-[3-(piperidin-4-yl)-1H-pyrazol-5-yl]pyridine dihydrochloride

• ChemBase ID: 236692
• Molecular Formular: C13H18Cl2N4
• Molecular Mass: 301.21482
• Monoisotopic Mass: 300.09085196
• SMILES: n1[nH]c(cc1C1CCNCC1)c1ccncc1.Cl.Cl
• Canonical SMILES: N1CCC(CC1)c1n[nH]c(c1)c1ccncc1.Cl.Cl
• InChI: InChI=1S/C13H16N4.2ClH/c1-5-14-6-2-10(1)12-9-13(17-16-12)11-3-7-15-8-4-11;;/h1-2,5-6,9,11,15H,3-4,7-8H2,(H,16,17);2*1H
• InChIKey: ASYCTHXAPLLLSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(piperidin-4-yl)-1H-pyrazol-5-yl]pyridine dihydrochloride
• IUPAC Traditional name: 4-[5-(piperidin-4-yl)-2H-pyrazol-3-yl]pyridine dihydrochloride
• Synonyms: 4-[3-(piperidin-4-yl)-1H-pyrazol-5-yl]pyridine dihydrochloride

Database IDs

• MDL Number: MFCD22196616
• PubChem SID: 164292602
• PubChem CID: 71755761

CALCULATED PROPERTIES

• Acid pKa: 14.026074
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.432893
• LogD (pH = 7.4): -1.6048086
• Log P: 0.8619319
• Molar Refractivity: 67.6253 cm^3
• Polarizability: 27.135866 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.008

Product Information

• Purity: 95%