1-(1H-imidazol-2-ylmethyl)-3-[2-(2-methylphenyl)ethyl]piperidine

• ChemBase ID: 538121
• Molecular Formular: C18H25N3
• Molecular Mass: 283.4112
• Monoisotopic Mass: 283.20484782
• SMILES: n1c([nH]cc1)CN1CC(CCc2c(C)cccc2)CCC1
• Canonical SMILES: Cc1ccccc1CCC1CCCN(C1)Cc1ncc[nH]1
• InChI: InChI=1S/C18H25N3/c1-15-5-2-3-7-17(15)9-8-16-6-4-12-21(13-16)14-18-19-10-11-20-18/h2-3,5,7,10-11,16H,4,6,8-9,12-14H2,1H3,(H,19,20)
• InChIKey: QCKDVNJBNBPFOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-imidazol-2-ylmethyl)-3-[2-(2-methylphenyl)ethyl]piperidine
• IUPAC Traditional name: 1-(1H-imidazol-2-ylmethyl)-3-[2-(2-methylphenyl)ethyl]piperidine
• Synonyms: 1-(1H-imidazol-2-ylmethyl)-3-[2-(2-methylphenyl)ethyl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.618491
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5101606
• LogD (pH = 7.4): 3.0972147
• Log P: 3.6210406
• Molar Refractivity: 87.8343 cm^3
• Polarizability: 33.987183 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: 3.91
• LOG S: -3.63
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 5