2-[4-(pyrrolidine-1-carbonyl)phenyl]pyridine-3-carbonitrile

• ChemBase ID: 576450
• Molecular Formular: C17H15N3O
• Molecular Mass: 277.3205
• Monoisotopic Mass: 277.12151212
• SMILES: C(=O)(N1CCCC1)c1ccc(c2c(C#N)cccn2)cc1
• Canonical SMILES: N#Cc1cccnc1c1ccc(cc1)C(=O)N1CCCC1
• InChI: InChI=1S/C17H15N3O/c18-12-15-4-3-9-19-16(15)13-5-7-14(8-6-13)17(21)20-10-1-2-11-20/h3-9H,1-2,10-11H2
• InChIKey: DPZJXDVBNNIPLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(pyrrolidine-1-carbonyl)phenyl]pyridine-3-carbonitrile
• IUPAC Traditional name: 2-[4-(pyrrolidine-1-carbonyl)phenyl]pyridine-3-carbonitrile
• Synonyms: 2-[4-(pyrrolidin-1-ylcarbonyl)phenyl]nicotinonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3485217
• LogD (pH = 7.4): 2.348535
• Log P: 2.348535
• Molar Refractivity: 80.7997 cm^3
• Polarizability: 31.69999 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: 1.53
• LOG S: -2.8
• Polar Surface Area: 56.99 Å^2
• Rotatable Bonds: 2