1-[(5-methylthiophen-2-yl)methyl]-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine

• ChemBase ID: 480606
• Molecular Formular: C16H23N3S
• Molecular Mass: 289.43892
• Monoisotopic Mass: 289.16126875
• SMILES: N1(Cc2sc(cc2)C)C(CCn2nccc2)CCCC1
• Canonical SMILES: Cc1ccc(s1)CN1CCCCC1CCn1cccn1
• InChI: InChI=1S/C16H23N3S/c1-14-6-7-16(20-14)13-18-10-3-2-5-15(18)8-12-19-11-4-9-17-19/h4,6-7,9,11,15H,2-3,5,8,10,12-13H2,1H3
• InChIKey: ZLJPRACDCYSZAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5-methylthiophen-2-yl)methyl]-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine
• IUPAC Traditional name: 1-[(5-methylthiophen-2-yl)methyl]-2-[2-(pyrazol-1-yl)ethyl]piperidine
• Synonyms: 1-[(5-methyl-2-thienyl)methyl]-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.26043117
• LogD (pH = 7.4): 1.4487985
• Log P: 3.6730587
• Molar Refractivity: 96.2169 cm^3
• Polarizability: 32.58963 Å^3
• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.09
• LOG S: -2.94
• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 5