2-{bicyclo[2.2.1]hept-5-en-2-yl}-5-[2-(pyridin-3-yl)piperidin-1-yl]pent-3-yn-2-ol

• ChemBase ID: 213158
• Molecular Formular: C22H28N2O
• Molecular Mass: 336.47052
• Monoisotopic Mass: 336.22016353
• SMILES: C1(C2C=CC(C1)C2)C(C#CCN1C(c2cnccc2)CCCC1)(O)C
• Canonical SMILES: CC(C1CC2CC1C=C2)(C#CCN1CCCCC1c1cccnc1)O
• InChI: InChI=1S/C22H28N2O/c1-22(25,20-15-17-8-9-18(20)14-17)10-5-13-24-12-3-2-7-21(24)19-6-4-11-23-16-19/h4,6,8-9,11,16-18,20-21,25H,2-3,7,12-15H2,1H3
• InChIKey: VVGJPICXZGVUEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{bicyclo[2.2.1]hept-5-en-2-yl}-5-[2-(pyridin-3-yl)piperidin-1-yl]pent-3-yn-2-ol
• IUPAC Traditional name: 2-{bicyclo[2.2.1]hept-5-en-2-yl}-5-[2-(pyridin-3-yl)piperidin-1-yl]pent-3-yn-2-ol

Database IDs

• PubChem SID: 164269068
• PubChem CID: 4966714

CALCULATED PROPERTIES

• Acid pKa: 13.223245
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3577735
• LogD (pH = 7.4): 2.8986664
• Log P: 3.1492944
• Molar Refractivity: 102.9757 cm^3
• Polarizability: 39.37228 Å^3
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds