2,6-dimethyl-N-[2-(3-phenylpiperidin-1-yl)ethyl]pyridine-4-carboxamide

• ChemBase ID: 513506
• Molecular Formular: C21H27N3O
• Molecular Mass: 337.45858
• Monoisotopic Mass: 337.2154125
• SMILES: c1(C(=O)NCCN2CC(c3ccccc3)CCC2)cc(nc(c1)C)C
• Canonical SMILES: Cc1nc(C)cc(c1)C(=O)NCCN1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C21H27N3O/c1-16-13-20(14-17(2)23-16)21(25)22-10-12-24-11-6-9-19(15-24)18-7-4-3-5-8-18/h3-5,7-8,13-14,19H,6,9-12,15H2,1-2H3,(H,22,25)
• InChIKey: IMKMVKHSZVWYIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethyl-N-[2-(3-phenylpiperidin-1-yl)ethyl]pyridine-4-carboxamide
• IUPAC Traditional name: 2,6-dimethyl-N-[2-(3-phenylpiperidin-1-yl)ethyl]pyridine-4-carboxamide
• Synonyms: 2,6-dimethyl-N-[2-(3-phenylpiperidin-1-yl)ethyl]isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.413445
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.29966772
• LogD (pH = 7.4): 1.5337424
• Log P: 2.4604175
• Molar Refractivity: 101.7869 cm^3
• Polarizability: 39.00973 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.87
• LOG S: -4.11
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 5