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

• ChemBase ID: 212886
• Molecular Formular: C18H24N2O
• Molecular Mass: 284.39596
• Monoisotopic Mass: 284.1888634
• SMILES: C1(C(C#CCN2C(c3cnccc3)CCCC2)(O)C)CC1
• Canonical SMILES: CC(C1CC1)(C#CCN1CCCCC1c1cccnc1)O
• InChI: InChI=1S/C18H24N2O/c1-18(21,16-8-9-16)10-5-13-20-12-3-2-7-17(20)15-6-4-11-19-14-15/h4,6,11,14,16-17,21H,2-3,7-9,12-13H2,1H3
• InChIKey: DGDQAXYQNZLNJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268796
• PubChem CID: 4966132

CALCULATED PROPERTIES

• Acid pKa: 13.243156
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.72018903
• LogD (pH = 7.4): 2.261113
• Log P: 2.5117664
• Molar Refractivity: 85.3621 cm^3
• Polarizability: 32.965416 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