2-(4-chlorophenyl)-2-hydroxy-1-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]ethan-1-one

• ChemBase ID: 662805
• Molecular Formular: C19H21ClN2O3
• Molecular Mass: 360.83464
• Monoisotopic Mass: 360.12407022
• SMILES: C(=O)(N1CCC(CC1)OCc1cnccc1)C(c1ccc(cc1)Cl)O
• Canonical SMILES: Clc1ccc(cc1)C(C(=O)N1CCC(CC1)OCc1cccnc1)O
• InChI: InChI=1S/C19H21ClN2O3/c20-16-5-3-15(4-6-16)18(23)19(24)22-10-7-17(8-11-22)25-13-14-2-1-9-21-12-14/h1-6,9,12,17-18,23H,7-8,10-11,13H2
• InChIKey: HVNGDWTUVJXIEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenyl)-2-hydroxy-1-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(4-chlorophenyl)-2-hydroxy-1-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]ethanone
• Synonyms: 1-(4-chlorophenyl)-2-oxo-2-[4-(3-pyridinylmethoxy)-1-piperidinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.411548
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5481274
• LogD (pH = 7.4): 1.607447
• Log P: 1.6082766
• Molar Refractivity: 96.0554 cm^3
• Polarizability: 37.417957 Å^3
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.15
• LOG S: -2.37
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 5