2-(4-hydroxy-4-phenylpiperidin-1-yl)-2-[2-(propan-2-yloxy)phenyl]acetic acid

• ChemBase ID: 460507
• Molecular Formular: C22H27NO4
• Molecular Mass: 369.45408
• Monoisotopic Mass: 369.19400835
• SMILES: c1(C(N2CCC(CC2)(c2ccccc2)O)C(=O)O)c(OC(C)C)cccc1
• Canonical SMILES: CC(Oc1ccccc1C(N1CCC(CC1)(O)c1ccccc1)C(=O)O)C
• InChI: InChI=1S/C22H27NO4/c1-16(2)27-19-11-7-6-10-18(19)20(21(24)25)23-14-12-22(26,13-15-23)17-8-4-3-5-9-17/h3-11,16,20,26H,12-15H2,1-2H3,(H,24,25)
• InChIKey: PDHGDFCEGHRCGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-hydroxy-4-phenylpiperidin-1-yl)-2-[2-(propan-2-yloxy)phenyl]acetic acid
• IUPAC Traditional name: (4-hydroxy-4-phenylpiperidin-1-yl)(2-isopropoxyphenyl)acetic acid
• Synonyms: (4-hydroxy-4-phenylpiperidin-1-yl)(2-isopropoxyphenyl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.4680557
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.46032536
• LogD (pH = 7.4): 0.44496614
• Log P: 0.46039033
• Molar Refractivity: 104.2877 cm^3
• Polarizability: 40.93031 Å^3
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.88
• LOG S: -6.42
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 6