3-(piperidin-4-yl)-1H-indazole

• ChemBase ID: 294418
• Molecular Formular: C12H15N3
• Molecular Mass: 201.2676
• Monoisotopic Mass: 201.1265975
• SMILES: C1CC(CCN1)c1n[nH]c2ccccc12
• Canonical SMILES: N1CCC(CC1)c1n[nH]c2c1cccc2
• InChI: InChI=1S/C12H15N3/c1-2-4-11-10(3-1)12(15-14-11)9-5-7-13-8-6-9/h1-4,9,13H,5-8H2,(H,14,15)
• InChIKey: NXXBDKOYTAXAKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(piperidin-4-yl)-1H-indazole
• IUPAC Traditional name: 3-(piperidin-4-yl)-1H-indazole
• Synonyms: 3-(Piperidin-4-yl)-1H-indazole

Database IDs

• CAS Number: 133455-10-4
• PubChem SID: 180679949
• PubChem CID: 14032604

CALCULATED PROPERTIES

• Acid pKa: 14.163755
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.6835377
• LogD (pH = 7.4): -0.9229307
• Log P: 1.5312557
• Molar Refractivity: 61.0962 cm^3
• Polarizability: 24.616095 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%