2-[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]pyridine-4-carboxamide

• ChemBase ID: 702782
• Molecular Formular: C20H23N3O4
• Molecular Mass: 369.41432
• Monoisotopic Mass: 369.16885623
• SMILES: N1(c2cc(C(=O)N)ccn2)CC(C(=O)c2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(ccc1OC)C(=O)C1CCCN(C1)c1nccc(c1)C(=O)N
• InChI: InChI=1S/C20H23N3O4/c1-26-16-6-5-13(10-17(16)27-2)19(24)15-4-3-9-23(12-15)18-11-14(20(21)25)7-8-22-18/h5-8,10-11,15H,3-4,9,12H2,1-2H3,(H2,21,25)
• InChIKey: PVBAHAIDICKBST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]pyridine-4-carboxamide
• IUPAC Traditional name: 2-[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]pyridine-4-carboxamide
• Synonyms: 2-[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.815643
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.9289428
• LogD (pH = 7.4): 1.9759933
• Log P: 1.9766297
• Molar Refractivity: 102.693 cm^3
• Polarizability: 38.43043 Å^3
• Polar Surface Area: 94.75 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.02
• LOG S: -3.62
• Polar Surface Area: 94.75 Å^2
• Rotatable Bonds: 6