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

• ChemBase ID: 546111
• Molecular Formular: C15H19N3O
• Molecular Mass: 257.33086
• Monoisotopic Mass: 257.15281224
• SMILES: c1(c([nH]nc1)C1CCNCC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1cn[nH]c1C1CCNCC1
• InChI: InChI=1S/C15H19N3O/c1-19-13-4-2-3-12(9-13)14-10-17-18-15(14)11-5-7-16-8-6-11/h2-4,9-11,16H,5-8H2,1H3,(H,17,18)
• InChIKey: NBOMJVTUDKWLNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.375692
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.5087314
• LogD (pH = 7.4): -0.8641841
• Log P: 1.7140962
• Molar Refractivity: 76.7203 cm^3
• Polarizability: 30.559841 Å^3
• Polar Surface Area: 49.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.21
• LOG S: -1.96
• Polar Surface Area: 49.94 Å^2
• Rotatable Bonds: 3