1-{2-hydroxy-3-[2-methoxy-4-({[(2-methylphenyl)methyl]amino}methyl)phenoxy]propyl}piperidin-4-ol

• ChemBase ID: 537020
• Molecular Formular: C24H34N2O4
• Molecular Mass: 414.53776
• Monoisotopic Mass: 414.25185758
• SMILES: N1(CC(COc2c(cc(cc2)CNCc2c(C)cccc2)OC)O)CCC(CC1)O
• Canonical SMILES: COc1cc(CNCc2ccccc2C)ccc1OCC(CN1CCC(CC1)O)O
• InChI: InChI=1S/C24H34N2O4/c1-18-5-3-4-6-20(18)15-25-14-19-7-8-23(24(13-19)29-2)30-17-22(28)16-26-11-9-21(27)10-12-26/h3-8,13,21-22,25,27-28H,9-12,14-17H2,1-2H3
• InChIKey: KCLLVDDBOMBBBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.045732
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -3.494826
• LogD (pH = 7.4): -0.23952591
• Log P: 2.1605158
• Molar Refractivity: 119.5921 cm^3
• Polarizability: 46.85598 Å^3
• Polar Surface Area: 74.19 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 1.17
• LOG S: -2.69
• Polar Surface Area: 74.19 Å^2
• Rotatable Bonds: 9