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

• ChemBase ID: 213994
• Molecular Formular: C19H26N2O2
• Molecular Mass: 314.42194
• Monoisotopic Mass: 314.19942808
• SMILES: N1([C@H](c2cnccc2)CCCC1)CC#CC(OC(=O)C)(CC)C
• Canonical SMILES: CCC(OC(=O)C)(C#CCN1CCCC[C@H]1c1cccnc1)C
• InChI: InChI=1S/C19H26N2O2/c1-4-19(3,23-16(2)22)11-8-14-21-13-6-5-10-18(21)17-9-7-12-20-15-17/h7,9,12,15,18H,4-6,10,13-14H2,1-3H3/t18-,19?/m0/s1
• InChIKey: ZENQODAVRHWOBM-OYKVQYDMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269904
• PubChem CID: 16405248

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.94524086
• LogD (pH = 7.4): 2.6266596
• Log P: 3.0516448
• Molar Refractivity: 91.8442 cm^3
• Polarizability: 35.673424 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds