methyl 1-{3-[3-({[(4-fluorophenyl)methyl]amino}methyl)phenoxy]-2-hydroxypropyl}piperidine-4-carboxylate

• ChemBase ID: 665217
• Molecular Formular: C24H31FN2O4
• Molecular Mass: 430.5123432
• Monoisotopic Mass: 430.2267857
• SMILES: C(=O)(C1CCN(CC(COc2cc(CNCc3ccc(F)cc3)ccc2)O)CC1)OC
• Canonical SMILES: COC(=O)C1CCN(CC1)CC(COc1cccc(c1)CNCc1ccc(cc1)F)O
• InChI: InChI=1S/C24H31FN2O4/c1-30-24(29)20-9-11-27(12-10-20)16-22(28)17-31-23-4-2-3-19(13-23)15-26-14-18-5-7-21(25)8-6-18/h2-8,13,20,22,26,28H,9-12,14-17H2,1H3
• InChIKey: OKZGPYIBFGQNHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-{3-[3-({[(4-fluorophenyl)methyl]amino}methyl)phenoxy]-2-hydroxypropyl}piperidine-4-carboxylate
• IUPAC Traditional name: methyl 1-{3-[3-({[(4-fluorophenyl)methyl]amino}methyl)phenoxy]-2-hydroxypropyl}piperidine-4-carboxylate
• Synonyms: methyl 1-[3-(3-{[(4-fluorobenzyl)amino]methyl}phenoxy)-2-hydroxypropyl]-4-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079077
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.464374
• LogD (pH = 7.4): 0.85812443
• Log P: 2.8484128
• Molar Refractivity: 117.7308 cm^3
• Polarizability: 46.060333 Å^3
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.94
• LOG S: -3.98
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 10