1,1-diphenyl-5-[2-(pyridin-3-yl)piperidin-1-yl]pent-3-yn-1-ol

• ChemBase ID: 187079
• Molecular Formular: C27H28N2O
• Molecular Mass: 396.52402
• Monoisotopic Mass: 396.22016353
• SMILES: N1(C(c2cnccc2)CCCC1)CC#CCC(c1ccccc1)(c1ccccc1)O
• Canonical SMILES: OC(c1ccccc1)(c1ccccc1)CC#CCN1CCCCC1c1cccnc1
• InChI: InChI=1S/C27H28N2O/c30-27(24-13-3-1-4-14-24,25-15-5-2-6-16-25)18-8-10-21-29-20-9-7-17-26(29)23-12-11-19-28-22-23/h1-6,11-16,19,22,26,30H,7,9,17-18,20-21H2
• InChIKey: OMEHVOYIAJGHCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1-diphenyl-5-[2-(pyridin-3-yl)piperidin-1-yl]pent-3-yn-1-ol
• IUPAC Traditional name: 1,1-diphenyl-5-[2-(pyridin-3-yl)piperidin-1-yl]pent-3-yn-1-ol

Database IDs

• PubChem SID: 164242989
• PubChem CID: 3756482

CALCULATED PROPERTIES

• Acid pKa: 13.061776
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9162028
• LogD (pH = 7.4): 4.5797744
• Log P: 4.973269
• Molar Refractivity: 122.8527 cm^3
• Polarizability: 47.4081 Å^3
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds