6-(azepan-1-yl)-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide

• ChemBase ID: 715876
• Molecular Formular: C20H26N4O
• Molecular Mass: 338.44664
• Monoisotopic Mass: 338.21066147
• SMILES: c1(ncc(C(=O)NCCCc2ncccc2)cc1)N1CCCCCC1
• Canonical SMILES: O=C(c1ccc(nc1)N1CCCCCC1)NCCCc1ccccn1
• InChI: InChI=1S/C20H26N4O/c25-20(22-13-7-9-18-8-3-4-12-21-18)17-10-11-19(23-16-17)24-14-5-1-2-6-15-24/h3-4,8,10-12,16H,1-2,5-7,9,13-15H2,(H,22,25)
• InChIKey: PDSWGENOJCKBRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(azepan-1-yl)-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• IUPAC Traditional name: 6-(azepan-1-yl)-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• Synonyms: 6-azepan-1-yl-N-(3-pyridin-2-ylpropyl)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.616115
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8042023
• LogD (pH = 7.4): 2.939378
• Log P: 2.9412725
• Molar Refractivity: 100.7492 cm^3
• Polarizability: 37.9411 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.34
• LOG S: -3.22
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 6