1-[(4-methyl-1H-imidazol-5-yl)methyl]-2-[2-(thiophen-2-yl)ethyl]piperidine

• ChemBase ID: 478204
• Molecular Formular: C16H23N3S
• Molecular Mass: 289.43892
• Monoisotopic Mass: 289.16126875
• SMILES: c1(c(nc[nH]1)C)CN1C(CCc2sccc2)CCCC1
• Canonical SMILES: Cc1nc[nH]c1CN1CCCCC1CCc1cccs1
• InChI: InChI=1S/C16H23N3S/c1-13-16(18-12-17-13)11-19-9-3-2-5-14(19)7-8-15-6-4-10-20-15/h4,6,10,12,14H,2-3,5,7-9,11H2,1H3,(H,17,18)
• InChIKey: URFUKCXCUPOHGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-methyl-1H-imidazol-5-yl)methyl]-2-[2-(thiophen-2-yl)ethyl]piperidine
• IUPAC Traditional name: 1-[(5-methyl-3H-imidazol-4-yl)methyl]-2-[2-(thiophen-2-yl)ethyl]piperidine
• Synonyms: 1-[(4-methyl-1H-imidazol-5-yl)methyl]-2-[2-(2-thienyl)ethyl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.055443
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.08104684
• LogD (pH = 7.4): 1.7589761
• Log P: 3.1282613
• Molar Refractivity: 84.8492 cm^3
• Polarizability: 32.59829 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: 3.02
• LOG S: -2.88
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 5