N-[2-(2-chlorophenyl)ethyl]-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyridine-2-carboxamide

• ChemBase ID: 851003
• Molecular Formular: C20H24ClN3O2
• Molecular Mass: 373.87646
• Monoisotopic Mass: 373.1557047
• SMILES: N1(c2cc(C(=O)NCCc3c(Cl)cccc3)ncc2)C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)c1ccnc(c1)C(=O)NCCc1ccccc1Cl
• InChI: InChI=1S/C20H24ClN3O2/c1-14-12-24(13-15(2)26-14)17-8-10-22-19(11-17)20(25)23-9-7-16-5-3-4-6-18(16)21/h3-6,8,10-11,14-15H,7,9,12-13H2,1-2H3,(H,23,25)/t14-,15+
• InChIKey: XPPOLQPASRFCGO-GASCZTMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-chlorophenyl)ethyl]-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyridine-2-carboxamide
• IUPAC Traditional name: N-[2-(2-chlorophenyl)ethyl]-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyridine-2-carboxamide
• Synonyms: N-[2-(2-chlorophenyl)ethyl]-4-[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]-2-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.577881
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.496197
• LogD (pH = 7.4): 3.554806
• Log P: 3.5556126
• Molar Refractivity: 104.0173 cm^3
• Polarizability: 39.5661 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.2
• LOG S: -2.95
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 5