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

• ChemBase ID: 398877
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: N1(c2ncc(C(=O)NCCCc3ncccc3)cc2)C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)c1ccc(cn1)C(=O)NCCCc1ccccn1
• InChI: InChI=1S/C20H26N4O2/c1-15-13-24(14-16(2)26-15)19-9-8-17(12-23-19)20(25)22-11-5-7-18-6-3-4-10-21-18/h3-4,6,8-10,12,15-16H,5,7,11,13-14H2,1-2H3,(H,22,25)/t15-,16+
• InChIKey: NDOXMOXZTWWXEG-IYBDPMFKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.606157
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1330218
• LogD (pH = 7.4): 2.259234
• Log P: 2.2609873
• Molar Refractivity: 101.9183 cm^3
• Polarizability: 38.635216 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.5
• LOG S: -5.92
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 6