(2R)-2-phenyl-N-(pyridin-4-yl)butanamide

• ChemBase ID: 4545
• Molecular Formular: C15H16N2O
• Molecular Mass: 240.30034
• Monoisotopic Mass: 240.12626314
• SMILES: O=C([C@H](CC)c1ccccc1)Nc1ccncc1
• Canonical SMILES: CC[C@H](c1ccccc1)C(=O)Nc1ccncc1
• InChI: InChI=1S/C15H16N2O/c1-2-14(12-6-4-3-5-7-12)15(18)17-13-8-10-16-11-9-13/h3-11,14H,2H2,1H3,(H,16,17,18)/t14-/m1/s1
• InChIKey: MODBYAQUXXEFRM-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-phenyl-N-(pyridin-4-yl)butanamide
• IUPAC Traditional name: (2R)-2-phenyl-N-(pyridin-4-yl)butanamide
• Synonyms: (2R)-2-PHENYL-N-PYRIDIN-4-YLBUTANAMIDE

Database IDs

• PubChem SID: 160967977; 99443361
• PubChem CID: 670006

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.246817
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4916425
• LogD (pH = 7.4): 2.808311
• Log P: 2.8151786
• Molar Refractivity: 72.6615 cm^3
• Polarizability: 27.593563 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.69
• LOG S: -3.14
• Solubility (Water): 1.75e-01 g/l

DETAILS

DrugBank - DB06890

Drug information: experimental