3-(1-phenyl-1H-pyrazol-5-yl)piperidine

• ChemBase ID: 261390
• Molecular Formular: C14H17N3
• Molecular Mass: 227.30488
• Monoisotopic Mass: 227.14224756
• SMILES: n1(c(ccn1)C1CNCCC1)c1ccccc1
• Canonical SMILES: C1CCC(CN1)c1ccnn1c1ccccc1
• InChI: InChI=1S/C14H17N3/c1-2-6-13(7-3-1)17-14(8-10-16-17)12-5-4-9-15-11-12/h1-3,6-8,10,12,15H,4-5,9,11H2
• InChIKey: IUYGSIPVDQCHKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18483146
• PubChem SID: 164317300
• PubChem CID: 54592512

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1583095
• LogD (pH = 7.4): -0.29951158
• Log P: 2.0477333
• Molar Refractivity: 69.6964 cm^3
• Polarizability: 27.372265 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.317

Product Information

• Purity: 95%