3-(1H-pyrazol-3-yl)piperidine

• ChemBase ID: 258203
• Molecular Formular: C8H13N3
• Molecular Mass: 151.20892
• Monoisotopic Mass: 151.11094743
• SMILES: c1([nH]ncc1)C1CNCCC1
• Canonical SMILES: C1CCC(CN1)c1ccn[nH]1
• InChI: InChI=1S/C8H13N3/c1-2-7(6-9-4-1)8-3-5-10-11-8/h3,5,7,9H,1-2,4,6H2,(H,10,11)
• InChIKey: DZMZZFAVAYXTJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-pyrazol-3-yl)piperidine; 3-(1H-pyrazol-5-yl)piperidine
• IUPAC Traditional name: 3-(1H-pyrazol-3-yl)piperidine; 3-(2H-pyrazol-3-yl)piperidine
• Synonyms: 3-(1H-pyrazol-3-yl)piperidine; 3-(1H-pyrazol-5-yl)piperidine

Database IDs

• CAS Number: 51747-03-6
• MDL Number: MFCD10700264; MFCD14707677
• PubChem SID: 164314113
• PubChem CID: 42961301

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 0.65
• LOG S: 0.15
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 1

JChem

• Acid pKa: 14.370853
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.9428205
• LogD (pH = 7.4): -2.1117287
• Log P: 0.26609883
• Molar Refractivity: 45.0221 cm^3
• Polarizability: 17.059227 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74 - 76°C
• Hydrophobicity(logP): 0.362

Product Information

• Purity: 95%