2,6-dimethoxy-N-[1-(2-phenylethyl)piperidin-3-yl]pyridine-3-carboxamide

• ChemBase ID: 472001
• Molecular Formular: C21H27N3O3
• Molecular Mass: 369.45738
• Monoisotopic Mass: 369.20524174
• SMILES: c1(C(=O)NC2CN(CCc3ccccc3)CCC2)c(nc(cc1)OC)OC
• Canonical SMILES: COc1nc(OC)ccc1C(=O)NC1CCCN(C1)CCc1ccccc1
• InChI: InChI=1S/C21H27N3O3/c1-26-19-11-10-18(21(23-19)27-2)20(25)22-17-9-6-13-24(15-17)14-12-16-7-4-3-5-8-16/h3-5,7-8,10-11,17H,6,9,12-15H2,1-2H3,(H,22,25)
• InChIKey: RQDRGDBANLDWJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethoxy-N-[1-(2-phenylethyl)piperidin-3-yl]pyridine-3-carboxamide
• IUPAC Traditional name: 2,6-dimethoxy-N-[1-(2-phenylethyl)piperidin-3-yl]pyridine-3-carboxamide
• Synonyms: 2,6-dimethoxy-N-[1-(2-phenylethyl)-3-piperidinyl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.426881
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.63189894
• LogD (pH = 7.4): 2.404367
• Log P: 3.2008057
• Molar Refractivity: 106.0275 cm^3
• Polarizability: 40.515335 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.17
• LOG S: -4.36
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 5