5-[2-(pyridin-3-yl)piperidin-1-yl]pent-3-yn-1-ol

• ChemBase ID: 206310
• Molecular Formular: C15H20N2O
• Molecular Mass: 244.3321
• Monoisotopic Mass: 244.15756327
• SMILES: N1(C(c2cnccc2)CCCC1)CC#CCCO
• Canonical SMILES: OCCC#CCN1CCCCC1c1cccnc1
• InChI: InChI=1S/C15H20N2O/c18-12-5-1-3-10-17-11-4-2-8-15(17)14-7-6-9-16-13-14/h6-7,9,13,15,18H,2,4-5,8,10-12H2
• InChIKey: MRVBVDZIMYCBGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(pyridin-3-yl)piperidin-1-yl]pent-3-yn-1-ol
• IUPAC Traditional name: 5-[2-(pyridin-3-yl)piperidin-1-yl]pent-3-yn-1-ol

Database IDs

• PubChem SID: 164262220
• PubChem CID: 5225934

CALCULATED PROPERTIES

• Acid pKa: 16.065502
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5230987
• LogD (pH = 7.4): 1.188447
• Log P: 1.6795065
• Molar Refractivity: 73.8667 cm^3
• Polarizability: 28.166092 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