3-ethyl-6-[2-(pyridin-3-yl)piperidin-1-yl]hex-4-yn-3-ol

• ChemBase ID: 212036
• Molecular Formular: C18H26N2O
• Molecular Mass: 286.41184
• Monoisotopic Mass: 286.20451346
• SMILES: N1(C(c2cnccc2)CCCC1)CC#CC(O)(CC)CC
• Canonical SMILES: CCC(C#CCN1CCCCC1c1cccnc1)(CC)O
• InChI: InChI=1S/C18H26N2O/c1-3-18(21,4-2)11-8-14-20-13-6-5-10-17(20)16-9-7-12-19-15-16/h7,9,12,15,17,21H,3-6,10,13-14H2,1-2H3
• InChIKey: PPSRHNPMNUEENB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-6-[2-(pyridin-3-yl)piperidin-1-yl]hex-4-yn-3-ol
• IUPAC Traditional name: 3-ethyl-6-[2-(pyridin-3-yl)piperidin-1-yl]hex-4-yn-3-ol

Database IDs

• PubChem SID: 164267946
• PubChem CID: 4839663

CALCULATED PROPERTIES

• Acid pKa: 13.253539
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3414091
• LogD (pH = 7.4): 2.882363
• Log P: 3.1330419
• Molar Refractivity: 87.2167 cm^3
• Polarizability: 33.700214 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