2-(3-chloro-4-hydroxyphenyl)-1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 689079
• Molecular Formular: C19H21ClN2O3
• Molecular Mass: 360.83464
• Monoisotopic Mass: 360.12407022
• SMILES: N1(C(=O)Cc2cc(c(cc2)O)Cl)CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C19H21ClN2O3/c1-13-2-5-17(21-12-13)19(25)6-8-22(9-7-19)18(24)11-14-3-4-16(23)15(20)10-14/h2-5,10,12,23,25H,6-9,11H2,1H3
• InChIKey: PNIWZTUOXNOMBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chloro-4-hydroxyphenyl)-1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(3-chloro-4-hydroxyphenyl)-1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]ethanone
• Synonyms: 1-[(3-chloro-4-hydroxyphenyl)acetyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.93378
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.079606
• LogD (pH = 7.4): 2.087355
• Log P: 2.1997838
• Molar Refractivity: 96.5057 cm^3
• Polarizability: 37.282173 Å^3
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.49
• LOG S: -2.52
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 3