4-{[({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)(2-methoxyethyl)amino]methyl}-2,6-dimethylphenol

• ChemBase ID: 421544
• Molecular Formular: C25H35FN2O2
• Molecular Mass: 414.5560032
• Monoisotopic Mass: 414.26825659
• SMILES: c1(c(cc(cc1C)CN(CC1CCN(Cc2c(F)cccc2)CC1)CCOC)C)O
• Canonical SMILES: COCCN(Cc1cc(C)c(c(c1)C)O)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C25H35FN2O2/c1-19-14-22(15-20(2)25(19)29)17-28(12-13-30-3)16-21-8-10-27(11-9-21)18-23-6-4-5-7-24(23)26/h4-7,14-15,21,29H,8-13,16-18H2,1-3H3
• InChIKey: ZVSGFFMMPOMXQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)(2-methoxyethyl)amino]methyl}-2,6-dimethylphenol
• IUPAC Traditional name: 4-{[({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)(2-methoxyethyl)amino]methyl}-2,6-dimethylphenol
• Synonyms: 4-{[{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}(2-methoxyethyl)amino]methyl}-2,6-dimethylphenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.30964
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1563469
• LogD (pH = 7.4): 1.8754292
• Log P: 4.595586
• Molar Refractivity: 122.8056 cm^3
• Polarizability: 46.975792 Å^3
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.92
• LOG S: -3.77
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 8