2-(4-hydroxy-4-phenylpiperidin-1-yl)-2-(4-methoxy-3,5-dimethylphenyl)acetic acid

• ChemBase ID: 453947
• Molecular Formular: C22H27NO4
• Molecular Mass: 369.45408
• Monoisotopic Mass: 369.19400835
• SMILES: c1(C(N2CCC(CC2)(c2ccccc2)O)C(=O)O)cc(c(c(c1)C)OC)C
• Canonical SMILES: COc1c(C)cc(cc1C)C(N1CCC(CC1)(O)c1ccccc1)C(=O)O
• InChI: InChI=1S/C22H27NO4/c1-15-13-17(14-16(2)20(15)27-3)19(21(24)25)23-11-9-22(26,10-12-23)18-7-5-4-6-8-18/h4-8,13-14,19,26H,9-12H2,1-3H3,(H,24,25)
• InChIKey: PCXMTTAHEFXCEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-hydroxy-4-phenylpiperidin-1-yl)-2-(4-methoxy-3,5-dimethylphenyl)acetic acid
• IUPAC Traditional name: (4-hydroxy-4-phenylpiperidin-1-yl)(4-methoxy-3,5-dimethylphenyl)acetic acid
• Synonyms: (4-hydroxy-4-phenylpiperidin-1-yl)(4-methoxy-3,5-dimethylphenyl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.5141634
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7108939
• LogD (pH = 7.4): 0.70578206
• Log P: 0.7108585
• Molar Refractivity: 105.2027 cm^3
• Polarizability: 40.777824 Å^3
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.92
• LOG S: -6.46
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 5