4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]piperidine

• ChemBase ID: 5689
• Molecular Formular: C14H16ClN3
• Molecular Mass: 261.74994
• Monoisotopic Mass: 261.10327521
• SMILES: [nH]1nc(cc1C1CCNCC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1n[nH]c(c1)C1CCNCC1
• InChI: InChI=1S/C14H16ClN3/c15-12-3-1-10(2-4-12)13-9-14(18-17-13)11-5-7-16-8-6-11/h1-4,9,11,16H,5-8H2,(H,17,18)
• InChIKey: GELALLNTKKLQLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]piperidine
• IUPAC Traditional name: 4-[5-(4-chlorophenyl)-2H-pyrazol-3-yl]piperidine
• Synonyms: 4-[3-(4-CHLOROPHENYL)-1H-PYRAZOL-5-YL]PIPERIDINE

Database IDs

• PubChem SID: 99444532; 160969116
• PubChem CID: 449126

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.673906
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.3614095
• LogD (pH = 7.4): 0.28169462
• Log P: 2.8616624
• Molar Refractivity: 74.6899 cm^3
• Polarizability: 29.884964 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.16
• LOG S: -3.8
• Solubility (Water): 4.16e-02 g/l

DETAILS

DrugBank - DB08061

Drug information: experimental