3-({2-methyl-5-[2-(pyridin-3-yl)piperidin-1-yl]pent-3-yn-2-yl}oxy)propanenitrile

• ChemBase ID: 190871
• Molecular Formular: C19H25N3O
• Molecular Mass: 311.4213
• Monoisotopic Mass: 311.19976244
• SMILES: N1(C(c2cnccc2)CCCC1)CC#CC(OCCC#N)(C)C
• Canonical SMILES: N#CCCOC(C#CCN1CCCCC1c1cccnc1)(C)C
• InChI: InChI=1S/C19H25N3O/c1-19(2,23-15-7-11-20)10-6-14-22-13-4-3-9-18(22)17-8-5-12-21-16-17/h5,8,12,16,18H,3-4,7,9,13-15H2,1-2H3
• InChIKey: SFMQKOYHBQZMFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({2-methyl-5-[2-(pyridin-3-yl)piperidin-1-yl]pent-3-yn-2-yl}oxy)propanenitrile
• IUPAC Traditional name: 3-({2-methyl-5-[2-(pyridin-3-yl)piperidin-1-yl]pent-3-yn-2-yl}oxy)propanenitrile

Database IDs

• PubChem SID: 164246781
• PubChem CID: 3716960

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.36015093
• LogD (pH = 7.4): 2.0540385
• Log P: 2.5040684
• Molar Refractivity: 92.6832 cm^3
• Polarizability: 35.444717 Å^3
• Polar Surface Area: 49.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds