2-(pyridin-4-yl)-3-(pyrrolidine-1-carbonyl)pyridine

• ChemBase ID: 573941
• Molecular Formular: C15H15N3O
• Molecular Mass: 253.2991
• Monoisotopic Mass: 253.12151212
• SMILES: c1(C(=O)N2CCCC2)c(nccc1)c1ccncc1
• Canonical SMILES: O=C(c1cccnc1c1ccncc1)N1CCCC1
• InChI: InChI=1S/C15H15N3O/c19-15(18-10-1-2-11-18)13-4-3-7-17-14(13)12-5-8-16-9-6-12/h3-9H,1-2,10-11H2
• InChIKey: DZHOUDDCNGINAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-4-yl)-3-(pyrrolidine-1-carbonyl)pyridine
• IUPAC Traditional name: 2-(pyridin-4-yl)-3-(pyrrolidine-1-carbonyl)pyridine
• Synonyms: 3-(pyrrolidin-1-ylcarbonyl)-2,4'-bipyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.264701
• LogD (pH = 7.4): 1.2746382
• Log P: 1.2747666
• Molar Refractivity: 72.9212 cm^3
• Polarizability: 28.968233 Å^3
• Polar Surface Area: 46.09 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: -0.08
• LOG S: -2.29
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 2