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

• ChemBase ID: 450601
• Molecular Formular: C21H27FN2O2
• Molecular Mass: 358.4496832
• Monoisotopic Mass: 358.20565633
• SMILES: N1(Cc2c(F)cccc2)CC(NCc2cc(OCCO)ccc2)CCC1
• Canonical SMILES: OCCOc1cccc(c1)CNC1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C21H27FN2O2/c22-21-9-2-1-6-18(21)15-24-10-4-7-19(16-24)23-14-17-5-3-8-20(13-17)26-12-11-25/h1-3,5-6,8-9,13,19,23,25H,4,7,10-12,14-16H2
• InChIKey: OQPUSRHOUHBJSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.102174
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.42826894
• LogD (pH = 7.4): 1.0489324
• Log P: 3.0352054
• Molar Refractivity: 102.1208 cm^3
• Polarizability: 39.758247 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: -2.55
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 8