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

• ChemBase ID: 787918
• Molecular Formular: C18H26N2O5
• Molecular Mass: 350.40944
• Monoisotopic Mass: 350.18417194
• SMILES: N1(C(=O)c2cc(OCC(=O)N)ccc2)C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C(=O)c1cccc(c1)OCC(=O)N
• InChI: InChI=1S/C18H26N2O5/c1-13-11-20(8-6-18(13,23)7-9-24-2)17(22)14-4-3-5-15(10-14)25-12-16(19)21/h3-5,10,13,23H,6-9,11-12H2,1-2H3,(H2,19,21)/t13-,18-/m1/s1
• InChIKey: KTAJGESNGIPURP-FZKQIMNGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.326271
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.4812564
• LogD (pH = 7.4): -0.48125628
• Log P: -0.48125625
• Molar Refractivity: 93.239 cm^3
• Polarizability: 35.93914 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: -0.33
• LOG S: -2.78
• Polar Surface Area: 102.09 Å^2
• Rotatable Bonds: 7