2-methyl-1-phenyl-5-[2-(pyridin-3-yl)piperidin-1-yl]pent-3-yn-2-yl acetate

• ChemBase ID: 219761
• Molecular Formular: C24H28N2O2
• Molecular Mass: 376.49132
• Monoisotopic Mass: 376.21507815
• SMILES: N1(C(c2cnccc2)CCCC1)CC#CC(OC(=O)C)(Cc1ccccc1)C
• Canonical SMILES: CC(=O)OC(Cc1ccccc1)(C#CCN1CCCCC1c1cccnc1)C
• InChI: InChI=1S/C24H28N2O2/c1-20(27)28-24(2,18-21-10-4-3-5-11-21)14-9-17-26-16-7-6-13-23(26)22-12-8-15-25-19-22/h3-5,8,10-12,15,19,23H,6-7,13,16-18H2,1-2H3
• InChIKey: HJMJDULWIZHBIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1-phenyl-5-[2-(pyridin-3-yl)piperidin-1-yl]pent-3-yn-2-yl acetate
• IUPAC Traditional name: 2-methyl-1-phenyl-5-[2-(pyridin-3-yl)piperidin-1-yl]pent-3-yn-2-yl acetate

Database IDs

• PubChem SID: 164275671
• PubChem CID: 5304160

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0599031
• LogD (pH = 7.4): 3.7478087
• Log P: 4.1854486
• Molar Refractivity: 111.9392 cm^3
• Polarizability: 43.440773 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds