4-(hydroxymethyl)-1-[3-(2-methylphenyl)benzoyl]piperidin-4-ol

• ChemBase ID: 466070
• Molecular Formular: C20H23NO3
• Molecular Mass: 325.40152
• Monoisotopic Mass: 325.1677936
• SMILES: C(=O)(N1CCC(CC1)(O)CO)c1cc(c2c(C)cccc2)ccc1
• Canonical SMILES: OCC1(O)CCN(CC1)C(=O)c1cccc(c1)c1ccccc1C
• InChI: InChI=1S/C20H23NO3/c1-15-5-2-3-8-18(15)16-6-4-7-17(13-16)19(23)21-11-9-20(24,14-22)10-12-21/h2-8,13,22,24H,9-12,14H2,1H3
• InChIKey: ZBFAQZMSKMEZMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(hydroxymethyl)-1-[3-(2-methylphenyl)benzoyl]piperidin-4-ol
• IUPAC Traditional name: 4-(hydroxymethyl)-1-[3-(2-methylphenyl)benzoyl]piperidin-4-ol
• Synonyms: 4-(hydroxymethyl)-1-[(2'-methylbiphenyl-3-yl)carbonyl]piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.806444
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9836111
• LogD (pH = 7.4): 1.9836111
• Log P: 1.9836113
• Molar Refractivity: 95.0134 cm^3
• Polarizability: 37.437958 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.6
• LOG S: -2.94
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 3