3-[4-(2-methylphenyl)-1H-pyrazol-5-yl]-1-(thiophen-3-ylmethyl)piperidine

• ChemBase ID: 569854
• Molecular Formular: C20H23N3S
• Molecular Mass: 337.48172
• Monoisotopic Mass: 337.16126875
• SMILES: c1(c(C2CN(Cc3cscc3)CCC2)[nH]nc1)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1c1cn[nH]c1C1CCCN(C1)Cc1ccsc1
• InChI: InChI=1S/C20H23N3S/c1-15-5-2-3-7-18(15)19-11-21-22-20(19)17-6-4-9-23(13-17)12-16-8-10-24-14-16/h2-3,5,7-8,10-11,14,17H,4,6,9,12-13H2,1H3,(H,21,22)
• InChIKey: HOALIXAEBHDZBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.417179
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9929255
• LogD (pH = 7.4): 2.4281878
• Log P: 4.3147087
• Molar Refractivity: 102.2126 cm^3
• Polarizability: 39.89977 Å^3
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.25
• LOG S: -4.93
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 4