2-{4-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidine-1-carbonyl]phenoxy}acetamide

• ChemBase ID: 699502
• Molecular Formular: C18H26N2O5
• Molecular Mass: 350.40944
• Monoisotopic Mass: 350.18417194
• SMILES: N1(C(=O)c2ccc(OCC(=O)N)cc2)C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C(=O)c1ccc(cc1)OCC(=O)N
• InChI: InChI=1S/C18H26N2O5/c1-13-11-20(9-7-18(13,23)8-10-24-2)17(22)14-3-5-15(6-4-14)25-12-16(19)21/h3-6,13,23H,7-12H2,1-2H3,(H2,19,21)/t13-,18-/m1/s1
• InChIKey: QIAJLHLJTHMRKJ-FZKQIMNGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidine-1-carbonyl]phenoxy}acetamide
• IUPAC Traditional name: 2-{4-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidine-1-carbonyl]phenoxy}acetamide
• Synonyms: 2-(4-{[(3R*,4R*)-4-hydroxy-4-(2-methoxyethyl)-3-methyl-1-piperidinyl]carbonyl}phenoxy)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.279199
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.48125646
• LogD (pH = 7.4): -0.48125628
• Log P: -0.48125625
• Molar Refractivity: 93.239 cm^3
• Polarizability: 35.938564 Å^3
• Polar Surface Area: 102.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.37
• LOG S: -2.75
• Polar Surface Area: 102.09 Å^2
• Rotatable Bonds: 7