3-(hydroxymethyl)-1-{2-[2-(3-methoxyphenyl)ethyl]benzoyl}piperidin-3-ol

• ChemBase ID: 725869
• Molecular Formular: C22H27NO4
• Molecular Mass: 369.45408
• Monoisotopic Mass: 369.19400835
• SMILES: C(=O)(N1CC(O)(CO)CCC1)c1c(CCc2cc(OC)ccc2)cccc1
• Canonical SMILES: OCC1(O)CCCN(C1)C(=O)c1ccccc1CCc1cccc(c1)OC
• InChI: InChI=1S/C22H27NO4/c1-27-19-8-4-6-17(14-19)10-11-18-7-2-3-9-20(18)21(25)23-13-5-12-22(26,15-23)16-24/h2-4,6-9,14,24,26H,5,10-13,15-16H2,1H3
• InChIKey: UIHXGIISAPOZBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(hydroxymethyl)-1-{2-[2-(3-methoxyphenyl)ethyl]benzoyl}piperidin-3-ol
• IUPAC Traditional name: 3-(hydroxymethyl)-1-{2-[2-(3-methoxyphenyl)ethyl]benzoyl}piperidin-3-ol
• Synonyms: 3-(hydroxymethyl)-1-{2-[2-(3-methoxyphenyl)ethyl]benzoyl}-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.559284
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6590586
• LogD (pH = 7.4): 2.6590586
• Log P: 2.6590588
• Molar Refractivity: 105.4166 cm^3
• Polarizability: 40.360752 Å^3
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.62
• LOG S: -3.28
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 6