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

• ChemBase ID: 866288
• Molecular Formular: C22H28N2O3
• Molecular Mass: 368.46932
• Monoisotopic Mass: 368.20999277
• SMILES: C(=O)(N1C[C@H]([C@@](CC1)(CCOC)O)C)Nc1ccc(c2ccccc2)cc1
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C(=O)Nc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C22H28N2O3/c1-17-16-24(14-12-22(17,26)13-15-27-2)21(25)23-20-10-8-19(9-11-20)18-6-4-3-5-7-18/h3-11,17,26H,12-16H2,1-2H3,(H,23,25)/t17-,22-/m1/s1
• InChIKey: BBXBSJIISLTVIR-VGOFRKELSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.34622
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7061243
• LogD (pH = 7.4): 2.7061238
• Log P: 2.7061243
• Molar Refractivity: 108.4665 cm^3
• Polarizability: 42.614487 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.02
• LOG S: -4.47
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 5