1,1-diphenyl-4-[2-(pyridin-3-yl)piperidin-1-yl]but-2-yn-1-ol

• ChemBase ID: 211070
• Molecular Formular: C26H26N2O
• Molecular Mass: 382.49744
• Monoisotopic Mass: 382.20451346
• SMILES: C(C#CCN1C(c2cnccc2)CCCC1)(c1ccccc1)(c1ccccc1)O
• Canonical SMILES: OC(c1ccccc1)(c1ccccc1)C#CCN1CCCCC1c1cccnc1
• InChI: InChI=1S/C26H26N2O/c29-26(23-12-3-1-4-13-23,24-14-5-2-6-15-24)17-10-20-28-19-8-7-16-25(28)22-11-9-18-27-21-22/h1-6,9,11-15,18,21,25,29H,7-8,16,19-20H2
• InChIKey: VFORLDQRPVZGNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1-diphenyl-4-[2-(pyridin-3-yl)piperidin-1-yl]but-2-yn-1-ol
• IUPAC Traditional name: 1,1-diphenyl-4-[2-(pyridin-3-yl)piperidin-1-yl]but-2-yn-1-ol

Database IDs

• PubChem SID: 164266980
• PubChem CID: 4837486

CALCULATED PROPERTIES

• Acid pKa: 11.8389635
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0045848
• LogD (pH = 7.4): 4.4809065
• Log P: 4.684608
• Molar Refractivity: 118.0977 cm^3
• Polarizability: 45.557877 Å^3
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds