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

• ChemBase ID: 560620
• Molecular Formular: C20H23N3OS
• Molecular Mass: 353.48112
• Monoisotopic Mass: 353.15618337
• SMILES: c1(c([nH]nc1)C1CCN(Cc2cscc2)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1cn[nH]c1C1CCN(CC1)Cc1cscc1
• InChI: InChI=1S/C20H23N3OS/c1-24-18-4-2-3-17(11-18)19-12-21-22-20(19)16-5-8-23(9-6-16)13-15-7-10-25-14-15/h2-4,7,10-12,14,16H,5-6,8-9,13H2,1H3,(H,21,22)
• InChIKey: MGCGZYIVJFIUEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.375602
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.45391735
• LogD (pH = 7.4): 2.0908632
• Log P: 3.6020591
• Molar Refractivity: 103.7334 cm^3
• Polarizability: 40.627144 Å^3
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.94
• LOG S: -4.69
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 4