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

• ChemBase ID: 686848
• Molecular Formular: C24H34N2O5
• Molecular Mass: 430.53716
• Monoisotopic Mass: 430.2467722
• SMILES: c1(oc(cc1)C)CN(Cc1cc(OCC(CN2CCC(C(=O)OC)CC2)O)ccc1)C
• Canonical SMILES: COC(=O)C1CCN(CC1)CC(COc1cccc(c1)CN(Cc1ccc(o1)C)C)O
• InChI: InChI=1S/C24H34N2O5/c1-18-7-8-23(31-18)16-25(2)14-19-5-4-6-22(13-19)30-17-21(27)15-26-11-9-20(10-12-26)24(28)29-3/h4-8,13,20-21,27H,9-12,14-17H2,1-3H3
• InChIKey: FDHVTAKBPGAKPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079075
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.3659878
• LogD (pH = 7.4): 1.1254295
• Log P: 2.3485668
• Molar Refractivity: 120.3497 cm^3
• Polarizability: 46.876583 Å^3
• Polar Surface Area: 75.38 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.54
• LOG S: -3.0
• Polar Surface Area: 75.38 Å^2
• Rotatable Bonds: 10