ethyl 2-[(3R,4R)-3-hydroxy-4-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidin-1-yl]-1,3-oxazole-4-carboxylate

• ChemBase ID: 729129
• Molecular Formular: C19H26N4O4
• Molecular Mass: 374.43414
• Monoisotopic Mass: 374.19540533
• SMILES: c1(nc(co1)C(=O)OCC)N1C[C@H]([C@@H](CC1)N(CCc1ncccc1)C)O
• Canonical SMILES: CCOC(=O)c1coc(n1)N1CC[C@H]([C@@H](C1)O)N(CCc1ccccn1)C
• InChI: InChI=1S/C19H26N4O4/c1-3-26-18(25)15-13-27-19(21-15)23-11-8-16(17(24)12-23)22(2)10-7-14-6-4-5-9-20-14/h4-6,9,13,16-17,24H,3,7-8,10-12H2,1-2H3/t16-,17-/m1/s1
• InChIKey: MQKGEYLUIYXQIH-IAGOWNOFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(3R,4R)-3-hydroxy-4-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidin-1-yl]-1,3-oxazole-4-carboxylate
• IUPAC Traditional name: ethyl 2-[(3R,4R)-3-hydroxy-4-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidin-1-yl]-1,3-oxazole-4-carboxylate
• Synonyms: ethyl 2-((3R*,4R*)-3-hydroxy-4-{methyl[2-(2-pyridinyl)ethyl]amino}-1-piperidinyl)-1,3-oxazole-4-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.204307
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.5232878
• LogD (pH = 7.4): 0.13212004
• Log P: 1.4153631
• Molar Refractivity: 100.2523 cm^3
• Polarizability: 38.535103 Å^3
• Polar Surface Area: 91.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.05
• LOG S: 0.34
• Polar Surface Area: 91.93 Å^2
• Rotatable Bonds: 8