4,8-dimethyl-1-[(2S)-2-(pyridin-3-yl)piperidin-1-yl]non-7-en-2-yn-4-ol

• ChemBase ID: 203574
• Molecular Formular: C21H30N2O
• Molecular Mass: 326.4757
• Monoisotopic Mass: 326.23581359
• SMILES: N1([C@H](c2cnccc2)CCCC1)CC#CC(O)(CCC=C(C)C)C
• Canonical SMILES: CC(=CCCC(C#CCN1CCCC[C@H]1c1cccnc1)(O)C)C
• InChI: InChI=1S/C21H30N2O/c1-18(2)9-6-12-21(3,24)13-8-16-23-15-5-4-11-20(23)19-10-7-14-22-17-19/h7,9-10,14,17,20,24H,4-6,11-12,15-16H2,1-3H3/t20-,21?/m0/s1
• InChIKey: AFMPMXZCZYIPAS-BGERDNNASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,8-dimethyl-1-[(2S)-2-(pyridin-3-yl)piperidin-1-yl]non-7-en-2-yn-4-ol
• IUPAC Traditional name: 4,8-dimethyl-1-[(2S)-2-(pyridin-3-yl)piperidin-1-yl]non-7-en-2-yn-4-ol

Database IDs

• PubChem SID: 164259484
• PubChem CID: 16400805

CALCULATED PROPERTIES

• Acid pKa: 13.491705
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9693946
• LogD (pH = 7.4): 3.5443099
• Log P: 3.825665
• Molar Refractivity: 101.8943 cm^3
• Polarizability: 39.00011 Å^3
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds