3-(4-benzyl-1H-pyrazol-5-yl)piperidine

• ChemBase ID: 762946
• Molecular Formular: C15H19N3
• Molecular Mass: 241.33146
• Monoisotopic Mass: 241.15789762
• SMILES: c1(c([nH]nc1)C1CNCCC1)Cc1ccccc1
• Canonical SMILES: C1CCC(CN1)c1[nH]ncc1Cc1ccccc1
• InChI: InChI=1S/C15H19N3/c1-2-5-12(6-3-1)9-14-11-17-18-15(14)13-7-4-8-16-10-13/h1-3,5-6,11,13,16H,4,7-10H2,(H,17,18)
• InChIKey: YXHUFZJQNBZOHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-benzyl-1H-pyrazol-5-yl)piperidine
• IUPAC Traditional name: 3-(4-benzyl-2H-pyrazol-3-yl)piperidine
• Synonyms: 3-(4-benzyl-1H-pyrazol-5-yl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.99753
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.8518695
• LogD (pH = 7.4): -0.030580664
• Log P: 2.3578928
• Molar Refractivity: 74.7593 cm^3
• Polarizability: 28.439175 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.64
• LOG S: -2.21
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 3