9-{4-[2-(pyridin-3-yl)piperidin-1-yl]but-2-yn-1-yl}-9H-fluoren-9-ol

• ChemBase ID: 186730
• Molecular Formular: C27H26N2O
• Molecular Mass: 394.50814
• Monoisotopic Mass: 394.20451346
• SMILES: C1(c2c(c3c1cccc3)cccc2)(CC#CCN1C(c2cnccc2)CCCC1)O
• Canonical SMILES: OC1(CC#CCN2CCCCC2c2cccnc2)c2ccccc2c2c1cccc2
• InChI: InChI=1S/C27H26N2O/c30-27(24-13-3-1-11-22(24)23-12-2-4-14-25(23)27)16-6-8-19-29-18-7-5-15-26(29)21-10-9-17-28-20-21/h1-4,9-14,17,20,26,30H,5,7,15-16,18-19H2
• InChIKey: DVDDNXZOOKIHCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-{4-[2-(pyridin-3-yl)piperidin-1-yl]but-2-yn-1-yl}-9H-fluoren-9-ol
• IUPAC Traditional name: 9-{4-[2-(pyridin-3-yl)piperidin-1-yl]but-2-yn-1-yl}fluoren-9-ol

Database IDs

• PubChem SID: 164242640
• PubChem CID: 3847287

CALCULATED PROPERTIES

• Acid pKa: 13.17215
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6169593
• LogD (pH = 7.4): 4.2702074
• Log P: 4.6472483
• Molar Refractivity: 121.9309 cm^3
• Polarizability: 48.07472 Å^3
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds