1-(1H-imidazol-2-ylmethyl)-2-[2-(thiophen-2-yl)ethyl]piperidine

• ChemBase ID: 630750
• Molecular Formular: C15H21N3S
• Molecular Mass: 275.41234
• Monoisotopic Mass: 275.14561869
• SMILES: N1(Cc2ncc[nH]2)C(CCc2sccc2)CCCC1
• Canonical SMILES: C1CCN(C(C1)CCc1cccs1)Cc1ncc[nH]1
• InChI: InChI=1S/C15H21N3S/c1-2-10-18(12-15-16-8-9-17-15)13(4-1)6-7-14-5-3-11-19-14/h3,5,8-9,11,13H,1-2,4,6-7,10,12H2,(H,16,17)
• InChIKey: HJBJCFGQDRVLDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-imidazol-2-ylmethyl)-2-[2-(thiophen-2-yl)ethyl]piperidine
• IUPAC Traditional name: 1-(1H-imidazol-2-ylmethyl)-2-[2-(thiophen-2-yl)ethyl]piperidine
• Synonyms: 1-(1H-imidazol-2-ylmethyl)-2-[2-(2-thienyl)ethyl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.618236
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0915668
• LogD (pH = 7.4): 2.664864
• Log P: 3.1500566
• Molar Refractivity: 79.7072 cm^3
• Polarizability: 30.833023 Å^3
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.07
• LOG S: -2.82
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 5