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

• ChemBase ID: 508797
• Molecular Formular: C23H34N4O4
• Molecular Mass: 430.54046
• Monoisotopic Mass: 430.25800559
• SMILES: n1cn(cc1)CCCNCc1ccc(OCC(CN2CCC(C(=O)OC)CC2)O)cc1
• Canonical SMILES: COC(=O)C1CCN(CC1)CC(COc1ccc(cc1)CNCCCn1cncc1)O
• InChI: InChI=1S/C23H34N4O4/c1-30-23(29)20-7-12-26(13-8-20)16-21(28)17-31-22-5-3-19(4-6-22)15-24-9-2-11-27-14-10-25-18-27/h3-6,10,14,18,20-21,24,28H,2,7-9,11-13,15-17H2,1H3
• InChIKey: WBIGELONIKYOIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079093
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -5.145433
• LogD (pH = 7.4): -1.9828978
• Log P: 0.9481243
• Molar Refractivity: 119.7077 cm^3
• Polarizability: 46.826218 Å^3
• Polar Surface Area: 88.85 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.94
• LOG S: -3.18
• Polar Surface Area: 88.85 Å^2
• Rotatable Bonds: 12