4,8,12,16-tetramethyl-1-[2-(pyridin-3-yl)piperidin-1-yl]heptadec-2-yn-4-ol

• ChemBase ID: 212478
• Molecular Formular: C31H52N2O
• Molecular Mass: 468.75738
• Monoisotopic Mass: 468.40796429
• SMILES: N1(C(c2cnccc2)CCCC1)CC#CC(O)(CCCC(CCCC(CCCC(C)C)C)C)C
• Canonical SMILES: CC(CCCC(CCCC(C)C)C)CCCC(C#CCN1CCCCC1c1cccnc1)(O)C
• InChI: InChI=1S/C31H52N2O/c1-26(2)13-8-14-27(3)15-9-16-28(4)17-10-20-31(5,34)21-12-24-33-23-7-6-19-30(33)29-18-11-22-32-25-29/h11,18,22,25-28,30,34H,6-10,13-17,19-20,23-24H2,1-5H3
• InChIKey: GCGPCCBFTOUOSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,8,12,16-tetramethyl-1-[2-(pyridin-3-yl)piperidin-1-yl]heptadec-2-yn-4-ol
• IUPAC Traditional name: 4,8,12,16-tetramethyl-1-[2-(pyridin-3-yl)piperidin-1-yl]heptadec-2-yn-4-ol

Database IDs

• PubChem SID: 164268388
• PubChem CID: 4965022

CALCULATED PROPERTIES

• Acid pKa: 13.502104
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.5055323
• LogD (pH = 7.4): 8.080462
• Log P: 8.361832
• Molar Refractivity: 146.9495 cm^3
• Polarizability: 57.696354 Å^3
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds