(4-{4-[(dimethylamino)methyl]phenyl}-3-(hydroxymethyl)phenyl)methanol

• ChemBase ID: 823808
• Molecular Formular: C17H21NO2
• Molecular Mass: 271.35414
• Monoisotopic Mass: 271.15722892
• SMILES: c1(c(cc(cc1)CO)CO)c1ccc(CN(C)C)cc1
• Canonical SMILES: OCc1cc(CO)ccc1c1ccc(cc1)CN(C)C
• InChI: InChI=1S/C17H21NO2/c1-18(2)10-13-3-6-15(7-4-13)17-8-5-14(11-19)9-16(17)12-20/h3-9,19-20H,10-12H2,1-2H3
• InChIKey: XKEXDUGAKBXKCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-{4-[(dimethylamino)methyl]phenyl}-3-(hydroxymethyl)phenyl)methanol
• IUPAC Traditional name: (4-{4-[(dimethylamino)methyl]phenyl}-3-(hydroxymethyl)phenyl)methanol
• Synonyms: {4'-[(dimethylamino)methyl]biphenyl-2,4-diyl}dimethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.726699
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1045537
• LogD (pH = 7.4): 0.543678
• Log P: 2.0271685
• Molar Refractivity: 83.3687 cm^3
• Polarizability: 33.30191 Å^3
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.37
• LOG S: -1.34
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 5