4-({[6-(diphenylmethyl)oxan-3-yl]amino}methyl)phenol

• ChemBase ID: 126844
• Molecular Formular: C25H27NO2
• Molecular Mass: 373.48738
• Monoisotopic Mass: 373.20417911
• SMILES: Oc1ccc(cc1)CNC1CCC(OC1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: Oc1ccc(cc1)CNC1CCC(OC1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C25H27NO2/c27-23-14-11-19(12-15-23)17-26-22-13-16-24(28-18-22)25(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-12,14-15,22,24-27H,13,16-18H2
• InChIKey: CFCFEXCFOQWYQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({[6-(diphenylmethyl)oxan-3-yl]amino}methyl)phenol
• IUPAC Traditional name: 4-({[6-(diphenylmethyl)oxan-3-yl]amino}methyl)phenol
• Synonyms: D-161

Database IDs

• PubChem SID: 162221171
• PubChem CID: 66631818; 11545250
• Chemspider ID: 9720029
• Wikipedia Title: D-161

CALCULATED PROPERTIES

• Acid pKa: 9.691257
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1088135
• LogD (pH = 7.4): 3.4336278
• Log P: 4.6894693
• Molar Refractivity: 113.146 cm^3
• Polarizability: 44.473286 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true