5-(3-phenylpropyl)pyridine-3-carboxamide

• ChemBase ID: 488948
• Molecular Formular: C15H16N2O
• Molecular Mass: 240.30034
• Monoisotopic Mass: 240.12626314
• SMILES: c1(C(=O)N)cc(cnc1)CCCc1ccccc1
• Canonical SMILES: NC(=O)c1cncc(c1)CCCc1ccccc1
• InChI: InChI=1S/C15H16N2O/c16-15(18)14-9-13(10-17-11-14)8-4-7-12-5-2-1-3-6-12/h1-3,5-6,9-11H,4,7-8H2,(H2,16,18)
• InChIKey: QYCVIKNEEOZENH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-phenylpropyl)pyridine-3-carboxamide
• IUPAC Traditional name: 5-(3-phenylpropyl)pyridine-3-carboxamide
• Synonyms: 5-(3-phenylpropyl)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.453993
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5734541
• LogD (pH = 7.4): 2.5869696
• Log P: 2.587145
• Molar Refractivity: 71.9187 cm^3
• Polarizability: 27.232128 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.76
• LOG S: -3.31
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 5