3-(2-chlorophenyl)-3-(3-hydroxyphenyl)-1-[4-(methoxymethyl)piperidin-1-yl]propan-1-one

• ChemBase ID: 465701
• Molecular Formular: C22H26ClNO3
• Molecular Mass: 387.89974
• Monoisotopic Mass: 387.16012138
• SMILES: C(=O)(N1CCC(CC1)COC)CC(c1c(Cl)cccc1)c1cc(O)ccc1
• Canonical SMILES: COCC1CCN(CC1)C(=O)CC(c1ccccc1Cl)c1cccc(c1)O
• InChI: InChI=1S/C22H26ClNO3/c1-27-15-16-9-11-24(12-10-16)22(26)14-20(17-5-4-6-18(25)13-17)19-7-2-3-8-21(19)23/h2-8,13,16,20,25H,9-12,14-15H2,1H3
• InChIKey: FMAXNXZXXIKGEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chlorophenyl)-3-(3-hydroxyphenyl)-1-[4-(methoxymethyl)piperidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(2-chlorophenyl)-3-(3-hydroxyphenyl)-1-[4-(methoxymethyl)piperidin-1-yl]propan-1-one
• Synonyms: 3-{1-(2-chlorophenyl)-3-[4-(methoxymethyl)-1-piperidinyl]-3-oxopropyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.438564
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8390117
• LogD (pH = 7.4): 3.835129
• Log P: 3.8390615
• Molar Refractivity: 108.305 cm^3
• Polarizability: 41.975273 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.67
• LOG S: -5.4
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 5