2-(3-hydroxyphenyl)-1-[3-(3-methoxyphenoxymethyl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 710887
• Molecular Formular: C21H25NO4
• Molecular Mass: 355.4275
• Monoisotopic Mass: 355.17835829
• SMILES: N1(C(=O)Cc2cc(O)ccc2)CC(COc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)OCC1CCCN(C1)C(=O)Cc1cccc(c1)O
• InChI: InChI=1S/C21H25NO4/c1-25-19-8-3-9-20(13-19)26-15-17-6-4-10-22(14-17)21(24)12-16-5-2-7-18(23)11-16/h2-3,5,7-9,11,13,17,23H,4,6,10,12,14-15H2,1H3
• InChIKey: NPSRPMLKZPBFLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-hydroxyphenyl)-1-[3-(3-methoxyphenoxymethyl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(3-hydroxyphenyl)-1-[3-(3-methoxyphenoxymethyl)piperidin-1-yl]ethanone
• Synonyms: 3-(2-{3-[(3-methoxyphenoxy)methyl]-1-piperidinyl}-2-oxoethyl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.438061
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.944486
• LogD (pH = 7.4): 2.9405985
• Log P: 2.9445357
• Molar Refractivity: 100.1287 cm^3
• Polarizability: 38.930477 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.03
• LOG S: -3.8
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 6