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

• ChemBase ID: 521253
• Molecular Formular: C23H34N4O4
• Molecular Mass: 430.54046
• Monoisotopic Mass: 430.25800559
• SMILES: c1(n(ccn1)C)CN(Cc1ccc(OCC(CN2CCC(C(=O)OC)CC2)O)cc1)C
• Canonical SMILES: COC(=O)C1CCN(CC1)CC(COc1ccc(cc1)CN(Cc1nccn1C)C)O
• InChI: InChI=1S/C23H34N4O4/c1-25(16-22-24-10-13-26(22)2)14-18-4-6-21(7-5-18)31-17-20(28)15-27-11-8-19(9-12-27)23(29)30-3/h4-7,10,13,19-20,28H,8-9,11-12,14-17H2,1-3H3
• InChIKey: OMGUJVGLPZHXFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079075
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.2902718
• LogD (pH = 7.4): 0.558268
• Log P: 1.2671312
• Molar Refractivity: 119.9876 cm^3
• Polarizability: 46.82387 Å^3
• Polar Surface Area: 80.06 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 0.71
• LOG S: -2.51
• Polar Surface Area: 80.06 Å^2
• Rotatable Bonds: 10