2-(3-ethylphenyl)-2-(4-hydroxy-4-phenylpiperidin-1-yl)acetic acid

• ChemBase ID: 828730
• Molecular Formular: C21H25NO3
• Molecular Mass: 339.4281
• Monoisotopic Mass: 339.18344367
• SMILES: N1(C(c2cc(ccc2)CC)C(=O)O)CCC(CC1)(c1ccccc1)O
• Canonical SMILES: CCc1cccc(c1)C(N1CCC(CC1)(O)c1ccccc1)C(=O)O
• InChI: InChI=1S/C21H25NO3/c1-2-16-7-6-8-17(15-16)19(20(23)24)22-13-11-21(25,12-14-22)18-9-4-3-5-10-18/h3-10,15,19,25H,2,11-14H2,1H3,(H,23,24)
• InChIKey: WNUDMDMYBYICOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-ethylphenyl)-2-(4-hydroxy-4-phenylpiperidin-1-yl)acetic acid
• IUPAC Traditional name: (3-ethylphenyl)(4-hydroxy-4-phenylpiperidin-1-yl)acetic acid
• Synonyms: (3-ethylphenyl)(4-hydroxy-4-phenylpiperidin-1-yl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.6488873
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7996492
• LogD (pH = 7.4): 0.79615426
• Log P: 0.7995857
• Molar Refractivity: 98.2993 cm^3
• Polarizability: 38.338478 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.08
• LOG S: -6.38
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 5