1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-2-(3-methoxyphenoxy)ethan-1-one

• ChemBase ID: 751942
• Molecular Formular: C18H27NO5
• Molecular Mass: 337.41068
• Monoisotopic Mass: 337.18892297
• SMILES: N1(C(=O)COc2cc(OC)ccc2)C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C(=O)COc1cccc(c1)OC
• InChI: InChI=1S/C18H27NO5/c1-14-12-19(9-7-18(14,21)8-10-22-2)17(20)13-24-16-6-4-5-15(11-16)23-3/h4-6,11,14,21H,7-10,12-13H2,1-3H3/t14-,18-/m1/s1
• InChIKey: OKZNANFFXGYIEG-RDTXWAMCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-2-(3-methoxyphenoxy)ethan-1-one
• IUPAC Traditional name: 1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-2-(3-methoxyphenoxy)ethanone
• Synonyms: (3R*,4R*)-4-(2-methoxyethyl)-1-[(3-methoxyphenoxy)acetyl]-3-methyl-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.401093
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5104322
• LogD (pH = 7.4): 0.5104322
• Log P: 0.5104322
• Molar Refractivity: 90.6238 cm^3
• Polarizability: 35.597187 Å^3
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.85
• LOG S: -2.39
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 7