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

• ChemBase ID: 545942
• Molecular Formular: C22H32N4O4
• Molecular Mass: 416.51388
• Monoisotopic Mass: 416.24235552
• SMILES: n1[nH]cc(c1)CCNCc1ccc(OCC(CN2CCC(C(=O)OC)CC2)O)cc1
• Canonical SMILES: COC(=O)C1CCN(CC1)CC(COc1ccc(cc1)CNCCc1c[nH]nc1)O
• InChI: InChI=1S/C22H32N4O4/c1-29-22(28)19-7-10-26(11-8-19)15-20(27)16-30-21-4-2-17(3-5-21)12-23-9-6-18-13-24-25-14-18/h2-5,13-14,19-20,23,27H,6-12,15-16H2,1H3,(H,24,25)
• InChIKey: BRLAGPWZAIKJOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.063645
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -4.254522
• LogD (pH = 7.4): -1.4998466
• Log P: 1.298556
• Molar Refractivity: 115.9568 cm^3
• Polarizability: 44.98344 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: 0.76
• LOG S: -2.85
• Polar Surface Area: 99.71 Å^2
• Rotatable Bonds: 11