2-(piperidin-1-yl)pyrimidine-5-carbonitrile

• ChemBase ID: 308376
• Molecular Formular: C10H12N4
• Molecular Mass: 188.22908
• Monoisotopic Mass: 188.1061964
• SMILES: c1(ncc(C#N)cn1)N1CCCCC1
• Canonical SMILES: N#Cc1cnc(nc1)N1CCCCC1
• InChI: InChI=1S/C10H12N4/c11-6-9-7-12-10(13-8-9)14-4-2-1-3-5-14/h7-8H,1-5H2
• InChIKey: YVRPEQINEJEABK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperidin-1-yl)pyrimidine-5-carbonitrile
• IUPAC Traditional name: 2-(piperidin-1-yl)pyrimidine-5-carbonitrile
• Synonyms: 2-(1-piperidinyl)-5-pyrimidinecarbonitrile

Database IDs

• CAS Number: 1123169-22-1
• MDL Number: MFCD12198435

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5430274
• LogD (pH = 7.4): 1.5430276
• Log P: 1.5430276
• Molar Refractivity: 54.9605 cm^3
• Polarizability: 19.994692 Å^3
• Polar Surface Area: 52.81 Å^2