3-[4-(1-hydroxy-2-phenylethyl)piperidine-1-carbonyl]-2-methylphenol

• ChemBase ID: 511773
• Molecular Formular: C21H25NO3
• Molecular Mass: 339.4281
• Monoisotopic Mass: 339.18344367
• SMILES: C(=O)(c1c(c(O)ccc1)C)N1CCC(C(Cc2ccccc2)O)CC1
• Canonical SMILES: OC(C1CCN(CC1)C(=O)c1cccc(c1C)O)Cc1ccccc1
• InChI: InChI=1S/C21H25NO3/c1-15-18(8-5-9-19(15)23)21(25)22-12-10-17(11-13-22)20(24)14-16-6-3-2-4-7-16/h2-9,17,20,23-24H,10-14H2,1H3
• InChIKey: OWXONRDPRXKSAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(1-hydroxy-2-phenylethyl)piperidine-1-carbonyl]-2-methylphenol
• IUPAC Traditional name: 3-[4-(1-hydroxy-2-phenylethyl)piperidine-1-carbonyl]-2-methylphenol
• Synonyms: 3-{[4-(1-hydroxy-2-phenylethyl)-1-piperidinyl]carbonyl}-2-methylphenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.277446
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.332584
• LogD (pH = 7.4): 3.3269696
• Log P: 3.3326561
• Molar Refractivity: 99.532 cm^3
• Polarizability: 37.826885 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: 3
• H Donor: 2
• Log P: 2.27
• LOG S: -3.03
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 4