N-(adamantan-1-yl)-2,6-dichloropyridine-4-carboxamide

• ChemBase ID: 84394
• Molecular Formular: C16H18Cl2N2O
• Molecular Mass: 325.23292
• Monoisotopic Mass: 324.07961857
• SMILES: n1c(cc(cc1Cl)C(=O)NC12CC3CC(C1)CC(C2)C3)Cl
• Canonical SMILES: O=C(c1cc(Cl)nc(c1)Cl)NC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C16H18Cl2N2O/c17-13-4-12(5-14(18)19-13)15(21)20-16-6-9-1-10(7-16)3-11(2-9)8-16/h4-5,9-11H,1-3,6-8H2,(H,20,21)
• InChIKey: FAQJOJWRHNIMRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(adamantan-1-yl)-2,6-dichloropyridine-4-carboxamide
• IUPAC Traditional name: N-(adamantan-1-yl)-2,6-dichloropyridine-4-carboxamide
• Synonyms: N4-(1-adamantyl)-2,6-dichloroisonicotinamide

Database IDs

• MDL Number: MFCD02682078
• PubChem SID: 162071510
• PubChem CID: 2782034

CALCULATED PROPERTIES

• Molar Refractivity: 85.2252 cm^3
• Polarizability: 32.409687 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 13.685754
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.569738
• LogD (pH = 7.4): 3.5697396
• Log P: 3.5697398