3-[4-({[2-(dimethylamino)ethyl][(2-methylphenyl)methyl]amino}methyl)phenyl]prop-2-yn-1-ol

• ChemBase ID: 329850
• Molecular Formular: C22H28N2O
• Molecular Mass: 336.47052
• Monoisotopic Mass: 336.22016353
• SMILES: C(#CCO)c1ccc(CN(Cc2c(C)cccc2)CCN(C)C)cc1
• Canonical SMILES: OCC#Cc1ccc(cc1)CN(Cc1ccccc1C)CCN(C)C
• InChI: InChI=1S/C22H28N2O/c1-19-7-4-5-9-22(19)18-24(15-14-23(2)3)17-21-12-10-20(11-13-21)8-6-16-25/h4-5,7,9-13,25H,14-18H2,1-3H3
• InChIKey: XVVFIBFBIXWGAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-({[2-(dimethylamino)ethyl][(2-methylphenyl)methyl]amino}methyl)phenyl]prop-2-yn-1-ol
• IUPAC Traditional name: 3-[4-({[2-(dimethylamino)ethyl][(2-methylphenyl)methyl]amino}methyl)phenyl]prop-2-yn-1-ol
• Synonyms: 3-(4-{[[2-(dimethylamino)ethyl](2-methylbenzyl)amino]methyl}phenyl)prop-2-yn-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.117997
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.40163222
• LogD (pH = 7.4): 2.0005205
• Log P: 3.8776758
• Molar Refractivity: 104.7214 cm^3
• Polarizability: 40.886494 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.41
• LOG S: -3.56
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 9