3-(hydroxymethyl)-1-({2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl}methyl)piperidin-3-ol

• ChemBase ID: 694289
• Molecular Formular: C20H33N3O3
• Molecular Mass: 363.49432
• Monoisotopic Mass: 363.25219193
• SMILES: N1(Cc2c(OCCN3CCN(CC3)C)cccc2)CC(O)(CO)CCC1
• Canonical SMILES: OCC1(O)CCCN(C1)Cc1ccccc1OCCN1CCN(CC1)C
• InChI: InChI=1S/C20H33N3O3/c1-21-9-11-22(12-10-21)13-14-26-19-6-3-2-5-18(19)15-23-8-4-7-20(25,16-23)17-24/h2-3,5-6,24-25H,4,7-17H2,1H3
• InChIKey: YHCOWDNWIWKKLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(hydroxymethyl)-1-({2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl}methyl)piperidin-3-ol
• IUPAC Traditional name: 3-(hydroxymethyl)-1-({2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl}methyl)piperidin-3-ol
• Synonyms: 3-(hydroxymethyl)-1-{2-[2-(4-methylpiperazin-1-yl)ethoxy]benzyl}piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.575178
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -4.533438
• LogD (pH = 7.4): -0.99042207
• Log P: 0.63186467
• Molar Refractivity: 104.8185 cm^3
• Polarizability: 41.143833 Å^3
• Polar Surface Area: 59.41 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.3
• LOG S: -0.59
• Polar Surface Area: 59.41 Å^2
• Rotatable Bonds: 7