2-(1-benzofuran-2-yl)-2-(4-hydroxy-4-phenylpiperidin-1-yl)acetic acid

• ChemBase ID: 768769
• Molecular Formular: C21H21NO4
• Molecular Mass: 351.39574
• Monoisotopic Mass: 351.14705816
• SMILES: c1(C(N2CCC(CC2)(c2ccccc2)O)C(=O)O)oc2c(c1)cccc2
• Canonical SMILES: OC(=O)C(c1cc2c(o1)cccc2)N1CCC(CC1)(O)c1ccccc1
• InChI: InChI=1S/C21H21NO4/c23-20(24)19(18-14-15-6-4-5-9-17(15)26-18)22-12-10-21(25,11-13-22)16-7-2-1-3-8-16/h1-9,14,19,25H,10-13H2,(H,23,24)
• InChIKey: ZCHHTVVKGWZHFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5777984
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.0654431
• LogD (pH = 7.4): -0.10125249
• Log P: 0.06243806
• Molar Refractivity: 97.3757 cm^3
• Polarizability: 39.108913 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.54
• LOG S: -6.0
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 4