(3R,4R)-1-{[4-ethoxy-2-methyl-5-(propan-2-yl)phenyl]methyl}-4-(2-methoxyethyl)-3-methylpiperidin-4-ol

• ChemBase ID: 848470
• Molecular Formular: C22H37NO3
• Molecular Mass: 363.53408
• Monoisotopic Mass: 363.27734405
• SMILES: c1(cc(c(cc1OCC)C)CN1C[C@H]([C@@](CC1)(CCOC)O)C)C(C)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)Cc1cc(C(C)C)c(cc1C)OCC
• InChI: InChI=1S/C22H37NO3/c1-7-26-21-12-17(4)19(13-20(21)16(2)3)15-23-10-8-22(24,9-11-25-6)18(5)14-23/h12-13,16,18,24H,7-11,14-15H2,1-6H3/t18-,22-/m1/s1
• InChIKey: HGKMNTVGILJASJ-XMSQKQJNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-{[4-ethoxy-2-methyl-5-(propan-2-yl)phenyl]methyl}-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• IUPAC Traditional name: (3R,4R)-1-[(4-ethoxy-5-isopropyl-2-methylphenyl)methyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• Synonyms: (3R*,4R*)-1-(4-ethoxy-5-isopropyl-2-methylbenzyl)-4-(2-methoxyethyl)-3-methylpiperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.405621
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.49191263
• LogD (pH = 7.4): 2.151335
• Log P: 3.606346
• Molar Refractivity: 108.9837 cm^3
• Polarizability: 42.425827 Å^3
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.65
• LOG S: -3.96
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 8