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

• ChemBase ID: 373158
• Molecular Formular: C22H32N4O4
• Molecular Mass: 416.51388
• Monoisotopic Mass: 416.24235552
• SMILES: n1c(c[nH]c1)CCNCc1ccc(OCC(CN2CCC(C(=O)OC)CC2)O)cc1
• Canonical SMILES: COC(=O)C1CCN(CC1)CC(COc1ccc(cc1)CNCCc1nc[nH]c1)O
• InChI: InChI=1S/C22H32N4O4/c1-29-22(28)18-7-10-26(11-8-18)14-20(27)15-30-21-4-2-17(3-5-21)12-23-9-6-19-13-24-16-25-19/h2-5,13,16,18,20,23,27H,6-12,14-15H2,1H3,(H,24,25)
• InChIKey: ZOCSOVHZQRZGDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.926198
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -5.226639
• LogD (pH = 7.4): -1.8388398
• Log P: 0.90572536
• Molar Refractivity: 114.6464 cm^3
• Polarizability: 44.99105 Å^3
• Polar Surface Area: 99.71 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.49
• LOG S: -2.75
• Polar Surface Area: 99.71 Å^2
• Rotatable Bonds: 11