(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methyl-N-(2-phenoxyphenyl)piperidine-1-carboxamide

• ChemBase ID: 433457
• Molecular Formular: C22H28N2O4
• Molecular Mass: 384.46872
• Monoisotopic Mass: 384.20490739
• SMILES: C(=O)(N1C[C@H]([C@@](CC1)(CCOC)O)C)Nc1c(Oc2ccccc2)cccc1
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C(=O)Nc1ccccc1Oc1ccccc1
• InChI: InChI=1S/C22H28N2O4/c1-17-16-24(14-12-22(17,26)13-15-27-2)21(25)23-19-10-6-7-11-20(19)28-18-8-4-3-5-9-18/h3-11,17,26H,12-16H2,1-2H3,(H,23,25)/t17-,22-/m1/s1
• InChIKey: RSIXWPPUBDZIBC-VGOFRKELSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methyl-N-(2-phenoxyphenyl)piperidine-1-carboxamide
• IUPAC Traditional name: (3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methyl-N-(2-phenoxyphenyl)piperidine-1-carboxamide
• Synonyms: (3R*,4R*)-4-hydroxy-4-(2-methoxyethyl)-3-methyl-N-(2-phenoxyphenyl)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.7618
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5591857
• LogD (pH = 7.4): 2.559168
• Log P: 2.559186
• Molar Refractivity: 109.5711 cm^3
• Polarizability: 41.98769 Å^3
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.93
• LOG S: -4.5
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 6