2-(2-hydroxyphenyl)-2-[2-(pyridin-3-yl)piperidin-1-yl]acetonitrile

• ChemBase ID: 190195
• Molecular Formular: C18H19N3O
• Molecular Mass: 293.36296
• Monoisotopic Mass: 293.15281224
• SMILES: N1(C(c2c(O)cccc2)C#N)C(c2cnccc2)CCCC1
• Canonical SMILES: N#CC(c1ccccc1O)N1CCCCC1c1cccnc1
• InChI: InChI=1S/C18H19N3O/c19-12-17(15-7-1-2-9-18(15)22)21-11-4-3-8-16(21)14-6-5-10-20-13-14/h1-2,5-7,9-10,13,16-17,22H,3-4,8,11H2
• InChIKey: IDQFGKVZIKXFRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-hydroxyphenyl)-2-[2-(pyridin-3-yl)piperidin-1-yl]acetonitrile
• IUPAC Traditional name: 2-(2-hydroxyphenyl)-2-[2-(pyridin-3-yl)piperidin-1-yl]acetonitrile

Database IDs

• PubChem SID: 164246105
• PubChem CID: 3758641

CALCULATED PROPERTIES

• Acid pKa: 8.562814
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5004778
• LogD (pH = 7.4): 2.741954
• Log P: 2.7758996
• Molar Refractivity: 85.6587 cm^3
• Polarizability: 33.154278 Å^3
• Polar Surface Area: 60.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds