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

• ChemBase ID: 489289
• Molecular Formular: C22H32N4O4
• Molecular Mass: 416.51388
• Monoisotopic Mass: 416.24235552
• SMILES: n1cn(cc1)CCNCc1ccc(OCC(CN2CCC(C(=O)OC)CC2)O)cc1
• Canonical SMILES: COC(=O)C1CCN(CC1)CC(COc1ccc(cc1)CNCCn1cncc1)O
• InChI: InChI=1S/C22H32N4O4/c1-29-22(28)19-6-10-25(11-7-19)15-20(27)16-30-21-4-2-18(3-5-21)14-23-8-12-26-13-9-24-17-26/h2-5,9,13,17,19-20,23,27H,6-8,10-12,14-16H2,1H3
• InChIKey: IZWGRLXVKFOKJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.07908
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -4.9720974
• LogD (pH = 7.4): -1.459689
• Log P: 0.8881646
• Molar Refractivity: 114.8423 cm^3
• Polarizability: 44.987175 Å^3
• Polar Surface Area: 88.85 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.58
• LOG S: -2.8
• Polar Surface Area: 88.85 Å^2
• Rotatable Bonds: 11