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

• ChemBase ID: 728094
• Molecular Formular: C17H19NO3S
• Molecular Mass: 317.40266
• Monoisotopic Mass: 317.10856447
• SMILES: N1(C(c2cscc2)C(=O)O)CCC(CC1)(c1ccccc1)O
• Canonical SMILES: OC(=O)C(c1cscc1)N1CCC(CC1)(O)c1ccccc1
• InChI: InChI=1S/C17H19NO3S/c19-16(20)15(13-6-11-22-12-13)18-9-7-17(21,8-10-18)14-4-2-1-3-5-14/h1-6,11-12,15,21H,7-10H2,(H,19,20)
• InChIKey: UEBOZSGDDKYPGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.8811541
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.37321123
• LogD (pH = 7.4): -0.38084242
• Log P: -0.37333113
• Molar Refractivity: 85.7629 cm^3
• Polarizability: 33.39172 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.77
• LOG S: -5.1
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 4