2-[2-(1H-imidazol-1-yl)ethyl]-1-[(3-methylthiophen-2-yl)methyl]piperidine

• ChemBase ID: 427978
• Molecular Formular: C16H23N3S
• Molecular Mass: 289.43892
• Monoisotopic Mass: 289.16126875
• SMILES: c1(CN2C(CCn3cncc3)CCCC2)c(ccs1)C
• Canonical SMILES: Cc1ccsc1CN1CCCCC1CCn1cncc1
• InChI: InChI=1S/C16H23N3S/c1-14-6-11-20-16(14)12-19-8-3-2-4-15(19)5-9-18-10-7-17-13-18/h6-7,10-11,13,15H,2-5,8-9,12H2,1H3
• InChIKey: YJNGWELNXDMMAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.64177936
• LogD (pH = 7.4): 0.7520185
• Log P: 3.2179651
• Molar Refractivity: 85.1499 cm^3
• Polarizability: 32.592014 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: 2.72
• LOG S: -2.63
• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 5