6-methyl-2-(3-phenoxypropyl)pyridine-3-carbonitrile

• ChemBase ID: 655611
• Molecular Formular: C16H16N2O
• Molecular Mass: 252.31104
• Monoisotopic Mass: 252.12626314
• SMILES: n1c(c(C#N)ccc1C)CCCOc1ccccc1
• Canonical SMILES: N#Cc1ccc(nc1CCCOc1ccccc1)C
• InChI: InChI=1S/C16H16N2O/c1-13-9-10-14(12-17)16(18-13)8-5-11-19-15-6-3-2-4-7-15/h2-4,6-7,9-10H,5,8,11H2,1H3
• InChIKey: RRQYYWFTODORJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2-(3-phenoxypropyl)pyridine-3-carbonitrile
• IUPAC Traditional name: 6-methyl-2-(3-phenoxypropyl)pyridine-3-carbonitrile
• Synonyms: 6-methyl-2-(3-phenoxypropyl)nicotinonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9162223
• LogD (pH = 7.4): 2.916978
• Log P: 2.9169874
• Molar Refractivity: 74.2222 cm^3
• Polarizability: 28.754717 Å^3
• Polar Surface Area: 45.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.44
• LOG S: -4.24
• Polar Surface Area: 45.91 Å^2
• Rotatable Bonds: 5