1-[(4-methyl-1H-imidazol-5-yl)methyl]-3-[2-(2-methylphenyl)ethyl]piperidine

• ChemBase ID: 535943
• Molecular Formular: C19H27N3
• Molecular Mass: 297.43778
• Monoisotopic Mass: 297.22049788
• SMILES: c1(c(nc[nH]1)C)CN1CC(CCc2c(C)cccc2)CCC1
• Canonical SMILES: Cc1ccccc1CCC1CCCN(C1)Cc1[nH]cnc1C
• InChI: InChI=1S/C19H27N3/c1-15-6-3-4-8-18(15)10-9-17-7-5-11-22(12-17)13-19-16(2)20-14-21-19/h3-4,6,8,14,17H,5,7,9-13H2,1-2H3,(H,20,21)
• InChIKey: NNVMXJYTVORANY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.055679
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.37847254
• LogD (pH = 7.4): 2.186534
• Log P: 3.5992455
• Molar Refractivity: 92.9763 cm^3
• Polarizability: 35.75383 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: 4.13
• LOG S: -4.19
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 5