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

• ChemBase ID: 211318
• Molecular Formular: C20H30N2O
• Molecular Mass: 314.465
• Monoisotopic Mass: 314.23581359
• SMILES: C(C#CCN1C(c2cnccc2)CCCC1)(C(C)C)(C(C)C)O
• Canonical SMILES: CC(C(C(C)C)(C#CCN1CCCCC1c1cccnc1)O)C
• InChI: InChI=1S/C20H30N2O/c1-16(2)20(23,17(3)4)11-8-14-22-13-6-5-10-19(22)18-9-7-12-21-15-18/h7,9,12,15-17,19,23H,5-6,10,13-14H2,1-4H3
• InChIKey: NFNMUULOOQMVQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267228
• PubChem CID: 4838085

CALCULATED PROPERTIES

• Acid pKa: 12.861666
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.180302
• LogD (pH = 7.4): 3.6582713
• Log P: 3.8629875
• Molar Refractivity: 96.1599 cm^3
• Polarizability: 37.390717 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