5-{[3-(3-chlorobenzoyl)piperidin-1-yl]methyl}-2-methoxyphenol

• ChemBase ID: 523987
• Molecular Formular: C20H22ClNO3
• Molecular Mass: 359.84658
• Monoisotopic Mass: 359.12882125
• SMILES: C(=O)(C1CN(Cc2cc(c(cc2)OC)O)CCC1)c1cc(Cl)ccc1
• Canonical SMILES: COc1ccc(cc1O)CN1CCCC(C1)C(=O)c1cccc(c1)Cl
• InChI: InChI=1S/C20H22ClNO3/c1-25-19-8-7-14(10-18(19)23)12-22-9-3-5-16(13-22)20(24)15-4-2-6-17(21)11-15/h2,4,6-8,10-11,16,23H,3,5,9,12-13H2,1H3
• InChIKey: NXYTXBFTYJFRMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[3-(3-chlorobenzoyl)piperidin-1-yl]methyl}-2-methoxyphenol
• IUPAC Traditional name: 5-{[3-(3-chlorobenzoyl)piperidin-1-yl]methyl}-2-methoxyphenol
• Synonyms: (3-chlorophenyl)[1-(3-hydroxy-4-methoxybenzyl)-3-piperidinyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.854024
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1428235
• LogD (pH = 7.4): 3.736339
• Log P: 4.0407076
• Molar Refractivity: 99.8946 cm^3
• Polarizability: 38.647144 Å^3
• Polar Surface Area: 49.77 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: 4.1
• LOG S: -3.6
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4