6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[3-(4-methoxyphenyl)propyl]pyridine-3-carboxamide

• ChemBase ID: 755840
• Molecular Formular: C22H29N3O3
• Molecular Mass: 383.48396
• Monoisotopic Mass: 383.2208918
• SMILES: N1(c2ncc(C(=O)NCCCc3ccc(cc3)OC)cc2)C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: COc1ccc(cc1)CCCNC(=O)c1ccc(nc1)N1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C22H29N3O3/c1-16-14-25(15-17(2)28-16)21-11-8-19(13-24-21)22(26)23-12-4-5-18-6-9-20(27-3)10-7-18/h6-11,13,16-17H,4-5,12,14-15H2,1-3H3,(H,23,26)/t16-,17+
• InChIKey: ISJDLRVYXRHKBJ-CALCHBBNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[3-(4-methoxyphenyl)propyl]pyridine-3-carboxamide
• IUPAC Traditional name: 6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[3-(4-methoxyphenyl)propyl]pyridine-3-carboxamide
• Synonyms: 6-[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]-N-[3-(4-methoxyphenyl)propyl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.60617
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.3664856
• LogD (pH = 7.4): 3.4459515
• Log P: 3.4470725
• Molar Refractivity: 110.9622 cm^3
• Polarizability: 42.050495 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: 4
• H Donor: 1
• Log P: 3.55
• LOG S: -5.03
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 7