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

• ChemBase ID: 700671
• Molecular Formular: C21H25NO3S
• Molecular Mass: 371.4931
• Monoisotopic Mass: 371.15551467
• SMILES: N1(C(C(=O)O)c2ccc(SCC)cc2)CCC(CC1)(c1ccccc1)O
• Canonical SMILES: CCSc1ccc(cc1)C(N1CCC(CC1)(O)c1ccccc1)C(=O)O
• InChI: InChI=1S/C21H25NO3S/c1-2-26-18-10-8-16(9-11-18)19(20(23)24)22-14-12-21(25,13-15-22)17-6-4-3-5-7-17/h3-11,19,25H,2,12-15H2,1H3,(H,23,24)
• InChIKey: FQHNKJHEAAZTAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.4796169
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.72517556
• LogD (pH = 7.4): 0.7126554
• Log P: 0.72521275
• Molar Refractivity: 106.2138 cm^3
• Polarizability: 41.45711 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.11
• LOG S: -6.63
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 6