5-{[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl](methyl)amino}-1,1-diphenylpent-3-yn-1-ol

• ChemBase ID: 199949
• Molecular Formular: C27H29NO2
• Molecular Mass: 399.52466
• Monoisotopic Mass: 399.21982917
• SMILES: C(c1ccccc1)(c1ccccc1)(CC#CCN([C@H]([C@H](c1ccccc1)O)C)C)O
• Canonical SMILES: CN([C@H]([C@H](c1ccccc1)O)C)CC#CCC(c1ccccc1)(c1ccccc1)O
• InChI: InChI=1S/C27H29NO2/c1-22(26(29)23-14-6-3-7-15-23)28(2)21-13-12-20-27(30,24-16-8-4-9-17-24)25-18-10-5-11-19-25/h3-11,14-19,22,26,29-30H,20-21H2,1-2H3/t22-,26+/m0/s1
• InChIKey: MHYMFBGDRNOBJX-BKMJKUGQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl](methyl)amino}-1,1-diphenylpent-3-yn-1-ol
• IUPAC Traditional name: 5-{[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl](methyl)amino}-1,1-diphenylpent-3-yn-1-ol

Database IDs

• PubChem SID: 164255859
• PubChem CID: 1804490

CALCULATED PROPERTIES

• Acid pKa: 13.000325
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.63181
• LogD (pH = 7.4): 4.391966
• Log P: 5.067048
• Molar Refractivity: 123.5787 cm^3
• Polarizability: 47.81124 Å^3
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Diastereomers
• Classification: Derivatives & analogs of Natural Compounds