1-{2-hydroxy-3-[2-({[(1-hydroxycyclohexyl)methyl]amino}methyl)-4-methoxyphenoxy]propyl}piperidin-4-ol

• ChemBase ID: 749560
• Molecular Formular: C23H38N2O5
• Molecular Mass: 422.55822
• Monoisotopic Mass: 422.27807233
• SMILES: c1(c(OCC(CN2CCC(CC2)O)O)ccc(c1)OC)CNCC1(O)CCCCC1
• Canonical SMILES: COc1ccc(c(c1)CNCC1(O)CCCCC1)OCC(CN1CCC(CC1)O)O
• InChI: InChI=1S/C23H38N2O5/c1-29-21-5-6-22(30-16-20(27)15-25-11-7-19(26)8-12-25)18(13-21)14-24-17-23(28)9-3-2-4-10-23/h5-6,13,19-20,24,26-28H,2-4,7-12,14-17H2,1H3
• InChIKey: GUMOXUSRAUAGED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-hydroxy-3-[2-({[(1-hydroxycyclohexyl)methyl]amino}methyl)-4-methoxyphenoxy]propyl}piperidin-4-ol
• IUPAC Traditional name: 1-{2-hydroxy-3-[2-({[(1-hydroxycyclohexyl)methyl]amino}methyl)-4-methoxyphenoxy]propyl}piperidin-4-ol
• Synonyms: 1-{2-hydroxy-3-[2-({[(1-hydroxycyclohexyl)methyl]amino}methyl)-4-methoxyphenoxy]propyl}-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.893196
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -4.7227635
• LogD (pH = 7.4): -1.4153374
• Log P: 0.95555854
• Molar Refractivity: 117.1344 cm^3
• Polarizability: 46.442383 Å^3
• Polar Surface Area: 94.42 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 4
• Log P: 1.34
• LOG S: -1.96
• Polar Surface Area: 94.42 Å^2
• Rotatable Bonds: 9