1-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}-2-(thiophen-3-yl)ethan-1-one

• ChemBase ID: 322081
• Molecular Formular: C16H21N3OS
• Molecular Mass: 303.42244
• Monoisotopic Mass: 303.14053331
• SMILES: C(=O)(N1C(CCn2nccc2)CCCC1)Cc1cscc1
• Canonical SMILES: O=C(N1CCCCC1CCn1cccn1)Cc1ccsc1
• InChI: InChI=1S/C16H21N3OS/c20-16(12-14-6-11-21-13-14)19-9-2-1-4-15(19)5-10-18-8-3-7-17-18/h3,6-8,11,13,15H,1-2,4-5,9-10,12H2
• InChIKey: MTBULKQCGBWXPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}-2-(thiophen-3-yl)ethan-1-one
• IUPAC Traditional name: 1-{2-[2-(pyrazol-1-yl)ethyl]piperidin-1-yl}-2-(thiophen-3-yl)ethanone
• Synonyms: 2-[2-(1H-pyrazol-1-yl)ethyl]-1-(3-thienylacetyl)piperidine

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 95.757 cm^3
• Polarizability: 32.437355 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2313833
• LogD (pH = 7.4): 2.2315178
• Log P: 2.2315195

供应商提供(Chembridge)

• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 5
• H Acceptors: 2
• H Donor: 0
• Log P: 2.32
• LOG S: -3.39