6-(3-hydroxypiperidin-1-yl)-N-[3-(4-methoxyphenyl)propyl]pyridine-3-carboxamide

• ChemBase ID: 518105
• Molecular Formular: C21H27N3O3
• Molecular Mass: 369.45738
• Monoisotopic Mass: 369.20524174
• SMILES: N1(c2ncc(C(=O)NCCCc3ccc(cc3)OC)cc2)CC(O)CCC1
• Canonical SMILES: COc1ccc(cc1)CCCNC(=O)c1ccc(nc1)N1CCCC(C1)O
• InChI: InChI=1S/C21H27N3O3/c1-27-19-9-6-16(7-10-19)4-2-12-22-21(26)17-8-11-20(23-14-17)24-13-3-5-18(25)15-24/h6-11,14,18,25H,2-5,12-13,15H2,1H3,(H,22,26)
• InChIKey: AQTBEOOENFLNNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(3-hydroxypiperidin-1-yl)-N-[3-(4-methoxyphenyl)propyl]pyridine-3-carboxamide
• IUPAC Traditional name: 6-(3-hydroxypiperidin-1-yl)-N-[3-(4-methoxyphenyl)propyl]pyridine-3-carboxamide
• Synonyms: 6-(3-hydroxy-1-piperidinyl)-N-[3-(4-methoxyphenyl)propyl]nicotinamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 2.606696
• Log P: 2.6078854
• Molar Refractivity: 106.5536 cm^3
• Polarizability: 40.138317 Å^3
• Polar Surface Area: 74.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 14.420479
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.5228534

供应商提供(Chembridge)

• Log P: 2.96
• LOG S: -5.52
• Polar Surface Area: 74.69 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 2