ethyl[(4-methyl-1H-imidazol-2-yl)methyl]({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)amine

• ChemBase ID: 565631
• Molecular Formular: C22H34N4
• Molecular Mass: 354.53216
• Monoisotopic Mass: 354.27834711
• SMILES: n1c([nH]cc1C)CN(CC1CCN(CCc2c(C)cccc2)CC1)CC
• Canonical SMILES: CCN(Cc1[nH]cc(n1)C)CC1CCN(CC1)CCc1ccccc1C
• InChI: InChI=1S/C22H34N4/c1-4-25(17-22-23-15-19(3)24-22)16-20-9-12-26(13-10-20)14-11-21-8-6-5-7-18(21)2/h5-8,15,20H,4,9-14,16-17H2,1-3H3,(H,23,24)
• InChIKey: ALXTWGWXPAXCDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl[(4-methyl-1H-imidazol-2-yl)methyl]({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)amine
• IUPAC Traditional name: ethyl[(4-methyl-1H-imidazol-2-yl)methyl]({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)amine
• Synonyms: N-[(4-methyl-1H-imidazol-2-yl)methyl]-N-({1-[2-(2-methylphenyl)ethyl]-4-piperidinyl}methyl)ethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.010618
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.2821653
• LogD (pH = 7.4): 0.6656373
• Log P: 3.3714797
• Molar Refractivity: 110.9005 cm^3
• Polarizability: 42.81312 Å^3
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.66
• LOG S: -3.48
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 7