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

• ChemBase ID: 653291
• Molecular Formular: C20H23N3O4
• Molecular Mass: 369.41432
• Monoisotopic Mass: 369.16885623
• SMILES: c1(N2CC(C(=O)c3c(cc(cc3)OC)OC)CCC2)c(C(=O)N)cccn1
• Canonical SMILES: COc1cc(OC)ccc1C(=O)C1CCCN(C1)c1ncccc1C(=O)N
• InChI: InChI=1S/C20H23N3O4/c1-26-14-7-8-15(17(11-14)27-2)18(24)13-5-4-10-23(12-13)20-16(19(21)25)6-3-9-22-20/h3,6-9,11,13H,4-5,10,12H2,1-2H3,(H2,21,25)
• InChIKey: DQNKGKWYGXDGAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.6910715
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.8584471
• LogD (pH = 7.4): 1.9749055
• Log P: 1.9766297
• Molar Refractivity: 102.693 cm^3
• Polarizability: 38.432636 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: 1.92
• LOG S: -3.53
• Polar Surface Area: 94.75 Å^2
• Rotatable Bonds: 6