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

• ChemBase ID: 638052
• Molecular Formular: C19H27N3
• Molecular Mass: 297.43778
• Monoisotopic Mass: 297.22049788
• SMILES: c1(n(ccn1)C)CN1CC(CCc2c(C)cccc2)CCC1
• Canonical SMILES: Cc1ccccc1CCC1CCCN(C1)Cc1nccn1C
• InChI: InChI=1S/C19H27N3/c1-16-6-3-4-8-18(16)10-9-17-7-5-12-22(14-17)15-19-20-11-13-21(19)2/h3-4,6,8,11,13,17H,5,7,9-10,12,14-15H2,1-2H3
• InChIKey: QIXZRMGUNHMMPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5550003
• LogD (pH = 7.4): 3.2089136
• Log P: 3.8447168
• Molar Refractivity: 92.731 cm^3
• Polarizability: 35.749462 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: 3
• H Donor: 0
• Log P: 3.93
• LOG S: -4.03
• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 5