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

• ChemBase ID: 217942
• Molecular Formular: C18H24N2O
• Molecular Mass: 284.39596
• Monoisotopic Mass: 284.1888634
• SMILES: N1(C(c2cnccc2)CCCC1)CC#CC1(O)CCCC1
• Canonical SMILES: OC1(CCCC1)C#CCN1CCCCC1c1cccnc1
• InChI: InChI=1S/C18H24N2O/c21-18(9-2-3-10-18)11-6-14-20-13-4-1-8-17(20)16-7-5-12-19-15-16/h5,7,12,15,17,21H,1-4,8-10,13-14H2
• InChIKey: MQNVBNMTCBVWDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273852
• PubChem CID: 5303656

CALCULATED PROPERTIES

• Acid pKa: 13.235465
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.87773585
• LogD (pH = 7.4): 2.418661
• Log P: 2.6693158
• Molar Refractivity: 85.4145 cm^3
• Polarizability: 32.965416 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