1-[4-({[(1-ethyl-1H-imidazol-2-yl)methyl](methyl)amino}methyl)phenoxy]-3-(piperidin-1-yl)propan-2-ol

• ChemBase ID: 671428
• Molecular Formular: C22H34N4O2
• Molecular Mass: 386.53096
• Monoisotopic Mass: 386.26817635
• SMILES: c1(n(ccn1)CC)CN(Cc1ccc(OCC(CN2CCCCC2)O)cc1)C
• Canonical SMILES: CCn1ccnc1CN(Cc1ccc(cc1)OCC(CN1CCCCC1)O)C
• InChI: InChI=1S/C22H34N4O2/c1-3-26-14-11-23-22(26)17-24(2)15-19-7-9-21(10-8-19)28-18-20(27)16-25-12-5-4-6-13-25/h7-11,14,20,27H,3-6,12-13,15-18H2,1-2H3
• InChIKey: CCCUCYKVMIBYQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-({[(1-ethyl-1H-imidazol-2-yl)methyl](methyl)amino}methyl)phenoxy]-3-(piperidin-1-yl)propan-2-ol
• IUPAC Traditional name: 1-[4-({[(1-ethylimidazol-2-yl)methyl](methyl)amino}methyl)phenoxy]-3-(piperidin-1-yl)propan-2-ol
• Synonyms: 1-(4-{[[(1-ethyl-1H-imidazol-2-yl)methyl](methyl)amino]methyl}phenoxy)-3-(1-piperidinyl)-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079128
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.0336518
• LogD (pH = 7.4): 0.73218155
• Log P: 2.2553005
• Molar Refractivity: 113.7272 cm^3
• Polarizability: 44.21376 Å^3
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.51
• LOG S: -2.7
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 9