methyl 1-{2-hydroxy-3-[4-({[(5-methylfuran-2-yl)methyl]amino}methyl)phenoxy]propyl}piperidine-4-carboxylate

• ChemBase ID: 630961
• Molecular Formular: C23H32N2O5
• Molecular Mass: 416.51058
• Monoisotopic Mass: 416.23112213
• SMILES: o1c(ccc1C)CNCc1ccc(OCC(CN2CCC(C(=O)OC)CC2)O)cc1
• Canonical SMILES: COC(=O)C1CCN(CC1)CC(COc1ccc(cc1)CNCc1ccc(o1)C)O
• InChI: InChI=1S/C23H32N2O5/c1-17-3-6-22(30-17)14-24-13-18-4-7-21(8-5-18)29-16-20(26)15-25-11-9-19(10-12-25)23(27)28-2/h3-8,19-20,24,26H,9-16H2,1-2H3
• InChIKey: ZZJFIKUVELJBCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-{2-hydroxy-3-[4-({[(5-methylfuran-2-yl)methyl]amino}methyl)phenoxy]propyl}piperidine-4-carboxylate
• IUPAC Traditional name: methyl 1-{2-hydroxy-3-[4-({[(5-methylfuran-2-yl)methyl]amino}methyl)phenoxy]propyl}piperidine-4-carboxylate
• Synonyms: methyl 1-{2-hydroxy-3-[4-({[(5-methyl-2-furyl)methyl]amino}methyl)phenoxy]propyl}-4-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079076
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.6749153
• LogD (pH = 7.4): 0.7861728
• Log P: 1.9655187
• Molar Refractivity: 115.055 cm^3
• Polarizability: 45.037525 Å^3
• Polar Surface Area: 84.17 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.92
• LOG S: -3.53
• Polar Surface Area: 84.17 Å^2
• Rotatable Bonds: 10