(3R,4R)-1-[(2,3-difluoro-4-methylphenyl)methyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol

• ChemBase ID: 479429
• Molecular Formular: C17H25F2NO2
• Molecular Mass: 313.3827064
• Monoisotopic Mass: 313.18533549
• SMILES: c1(c(c(c(cc1)C)F)F)CN1C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)Cc1ccc(c(c1F)F)C
• InChI: InChI=1S/C17H25F2NO2/c1-12-4-5-14(16(19)15(12)18)11-20-8-6-17(21,7-9-22-3)13(2)10-20/h4-5,13,21H,6-11H2,1-3H3/t13-,17-/m1/s1
• InChIKey: ORMAMQYMFSQWCZ-CXAGYDPISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-[(2,3-difluoro-4-methylphenyl)methyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• IUPAC Traditional name: (3R,4R)-1-[(2,3-difluoro-4-methylphenyl)methyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• Synonyms: (3R*,4R*)-1-(2,3-difluoro-4-methylbenzyl)-4-(2-methoxyethyl)-3-methylpiperidin-4-ol

CALCULATED PROPERTIES

JChem

• H Donor: 1
• LogD (pH = 5.5): 0.46127802
• LogD (pH = 7.4): 2.0964894
• Log P: 2.447604
• Molar Refractivity: 84.0139 cm^3
• Polarizability: 31.96709 Å^3
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.405619
• H Acceptors: 3

供应商提供(Chembridge)

• H Donor: 1
• Log P: 1.88
• LOG S: -2.08
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3