1-{3-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-4-(thiophen-2-yl)butan-1-one

• ChemBase ID: 732834
• Molecular Formular: C23H27N3OS
• Molecular Mass: 393.54498
• Monoisotopic Mass: 393.1874835
• SMILES: c1(c(C2CN(C(=O)CCCc3sccc3)CCC2)[nH]nc1)c1c(C)cccc1
• Canonical SMILES: O=C(N1CCCC(C1)c1[nH]ncc1c1ccccc1C)CCCc1cccs1
• InChI: InChI=1S/C23H27N3OS/c1-17-7-2-3-11-20(17)21-15-24-25-23(21)18-8-5-13-26(16-18)22(27)12-4-9-19-10-6-14-28-19/h2-3,6-7,10-11,14-15,18H,4-5,8-9,12-13,16H2,1H3,(H,24,25)
• InChIKey: FNCHZNJVNAKFAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-4-(thiophen-2-yl)butan-1-one
• IUPAC Traditional name: 1-{3-[4-(2-methylphenyl)-2H-pyrazol-3-yl]piperidin-1-yl}-4-(thiophen-2-yl)butan-1-one
• Synonyms: 3-[4-(2-methylphenyl)-1H-pyrazol-5-yl]-1-[4-(2-thienyl)butanoyl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.298158
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.672981
• LogD (pH = 7.4): 4.6730456
• Log P: 4.6730466
• Molar Refractivity: 115.7332 cm^3
• Polarizability: 45.158962 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.54
• LOG S: -6.66
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 6