1-({2-[2-hydroxy-3-(4-hydroxypiperidin-1-yl)propoxy]-5-methoxyphenyl}methyl)piperidin-4-ol

• ChemBase ID: 468628
• Molecular Formular: C21H34N2O5
• Molecular Mass: 394.50506
• Monoisotopic Mass: 394.2467722
• SMILES: c1(CN2CCC(CC2)O)c(OCC(CN2CCC(CC2)O)O)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)CN1CCC(CC1)O)OCC(CN1CCC(CC1)O)O
• InChI: InChI=1S/C21H34N2O5/c1-27-20-2-3-21(16(12-20)13-22-8-4-17(24)5-9-22)28-15-19(26)14-23-10-6-18(25)7-11-23/h2-3,12,17-19,24-26H,4-11,13-15H2,1H3
• InChIKey: KINMOBZSRUFFCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({2-[2-hydroxy-3-(4-hydroxypiperidin-1-yl)propoxy]-5-methoxyphenyl}methyl)piperidin-4-ol
• IUPAC Traditional name: 1-({2-[2-hydroxy-3-(4-hydroxypiperidin-1-yl)propoxy]-5-methoxyphenyl}methyl)piperidin-4-ol
• Synonyms: 1-(2-hydroxy-3-{2-[(4-hydroxypiperidin-1-yl)methyl]-4-methoxyphenoxy}propyl)piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.015056
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -5.1441526
• LogD (pH = 7.4): -1.7021158
• Log P: -0.3762712
• Molar Refractivity: 108.9573 cm^3
• Polarizability: 42.764946 Å^3
• Polar Surface Area: 85.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: -0.1
• LOG S: -0.98
• Polar Surface Area: 85.63 Å^2
• Rotatable Bonds: 8