2-{2-[({1-[(2-fluorophenyl)methyl]piperidin-3-yl}amino)methyl]phenoxy}ethan-1-ol

• ChemBase ID: 826307
• Molecular Formular: C21H27FN2O2
• Molecular Mass: 358.4496832
• Monoisotopic Mass: 358.20565633
• SMILES: N1(Cc2c(F)cccc2)CC(NCc2c(OCCO)cccc2)CCC1
• Canonical SMILES: OCCOc1ccccc1CNC1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C21H27FN2O2/c22-20-9-3-1-7-18(20)15-24-11-5-8-19(16-24)23-14-17-6-2-4-10-21(17)26-13-12-25/h1-4,6-7,9-10,19,23,25H,5,8,11-16H2
• InChIKey: ZAHLBBUYJSCJNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[({1-[(2-fluorophenyl)methyl]piperidin-3-yl}amino)methyl]phenoxy}ethan-1-ol
• IUPAC Traditional name: 2-{2-[({1-[(2-fluorophenyl)methyl]piperidin-3-yl}amino)methyl]phenoxy}ethanol
• Synonyms: 2-[2-({[1-(2-fluorobenzyl)-3-piperidinyl]amino}methyl)phenoxy]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.102153
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.2902935
• LogD (pH = 7.4): 1.4466889
• Log P: 3.0352054
• Molar Refractivity: 102.1208 cm^3
• Polarizability: 39.758457 Å^3
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.39
• LOG S: -2.26
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 8