1-{3-[2-(pyridin-3-yl)piperidin-1-yl]prop-1-yn-1-yl}cyclohexan-1-ol

• ChemBase ID: 193394
• Molecular Formular: C19H26N2O
• Molecular Mass: 298.42254
• Monoisotopic Mass: 298.20451346
• SMILES: N1(C(c2cnccc2)CCCC1)CC#CC1(O)CCCCC1
• Canonical SMILES: OC1(CCCCC1)C#CCN1CCCCC1c1cccnc1
• InChI: InChI=1S/C19H26N2O/c22-19(10-3-1-4-11-19)12-7-15-21-14-5-2-9-18(21)17-8-6-13-20-16-17/h6,8,13,16,18,22H,1-5,9-11,14-15H2
• InChIKey: LAPSZKYJGURCAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[2-(pyridin-3-yl)piperidin-1-yl]prop-1-yn-1-yl}cyclohexan-1-ol
• IUPAC Traditional name: 1-{3-[2-(pyridin-3-yl)piperidin-1-yl]prop-1-yn-1-yl}cyclohexan-1-ol

Database IDs

• PubChem SID: 164249304
• PubChem CID: 3579258

CALCULATED PROPERTIES

• Acid pKa: 13.235471
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3223045
• LogD (pH = 7.4): 2.8632298
• Log P: 3.1138847
• Molar Refractivity: 90.0155 cm^3
• Polarizability: 34.81004 Å^3
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds