3-[3-(piperidine-1-carbonyl)pyridin-2-yl]benzonitrile

• ChemBase ID: 462108
• Molecular Formular: C18H17N3O
• Molecular Mass: 291.34708
• Monoisotopic Mass: 291.13716218
• SMILES: c1(C(=O)N2CCCCC2)c(c2cc(C#N)ccc2)nccc1
• Canonical SMILES: N#Cc1cccc(c1)c1ncccc1C(=O)N1CCCCC1
• InChI: InChI=1S/C18H17N3O/c19-13-14-6-4-7-15(12-14)17-16(8-5-9-20-17)18(22)21-10-2-1-3-11-21/h4-9,12H,1-3,10-11H2
• InChIKey: HZOFEZNSNGTIIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(piperidine-1-carbonyl)pyridin-2-yl]benzonitrile
• IUPAC Traditional name: 3-[3-(piperidine-1-carbonyl)pyridin-2-yl]benzonitrile
• Synonyms: 3-[3-(piperidin-1-ylcarbonyl)pyridin-2-yl]benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.790616
• LogD (pH = 7.4): 2.7930725
• Log P: 2.793104
• Molar Refractivity: 85.4007 cm^3
• Polarizability: 33.54508 Å^3
• Polar Surface Area: 56.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.95
• LOG S: -3.25
• Polar Surface Area: 56.99 Å^2
• Rotatable Bonds: 2