2-[2-({methyl[2-(2-methyl-1H-imidazol-1-yl)ethyl]amino}methyl)phenoxy]-1-(piperidin-1-yl)ethan-1-one

• ChemBase ID: 684314
• Molecular Formular: C21H30N4O2
• Molecular Mass: 370.4885
• Monoisotopic Mass: 370.23687622
• SMILES: n1(c(ncc1)C)CCN(Cc1c(OCC(=O)N2CCCCC2)cccc1)C
• Canonical SMILES: CN(Cc1ccccc1OCC(=O)N1CCCCC1)CCn1ccnc1C
• InChI: InChI=1S/C21H30N4O2/c1-18-22-10-13-24(18)15-14-23(2)16-19-8-4-5-9-20(19)27-17-21(26)25-11-6-3-7-12-25/h4-5,8-10,13H,3,6-7,11-12,14-17H2,1-2H3
• InChIKey: MVFILHWHIPYDJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-({methyl[2-(2-methyl-1H-imidazol-1-yl)ethyl]amino}methyl)phenoxy]-1-(piperidin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-[2-({methyl[2-(2-methylimidazol-1-yl)ethyl]amino}methyl)phenoxy]-1-(piperidin-1-yl)ethanone
• Synonyms: N-methyl-2-(2-methyl-1H-imidazol-1-yl)-N-[2-(2-oxo-2-piperidin-1-ylethoxy)benzyl]ethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.586203
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.3257282
• LogD (pH = 7.4): 0.93746215
• Log P: 1.7557219
• Molar Refractivity: 107.2873 cm^3
• Polarizability: 41.355366 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.9
• LOG S: -3.52
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 8