2-{4-[({1-[(2-fluorophenyl)methyl]piperidin-3-yl}(methyl)amino)methyl]phenoxy}ethan-1-ol

• ChemBase ID: 321000
• Molecular Formular: C22H29FN2O2
• Molecular Mass: 372.4762632
• Monoisotopic Mass: 372.2213064
• SMILES: N1(Cc2c(F)cccc2)CC(N(Cc2ccc(cc2)OCCO)C)CCC1
• Canonical SMILES: OCCOc1ccc(cc1)CN(C1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C22H29FN2O2/c1-24(15-18-8-10-21(11-9-18)27-14-13-26)20-6-4-12-25(17-20)16-19-5-2-3-7-22(19)23/h2-3,5,7-11,20,26H,4,6,12-17H2,1H3
• InChIKey: DQDNBOHRVBHGFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[({1-[(2-fluorophenyl)methyl]piperidin-3-yl}(methyl)amino)methyl]phenoxy}ethan-1-ol
• IUPAC Traditional name: 2-{4-[({1-[(2-fluorophenyl)methyl]piperidin-3-yl}(methyl)amino)methyl]phenoxy}ethanol
• Synonyms: 2-(4-{[[1-(2-fluorobenzyl)-3-piperidinyl](methyl)amino]methyl}phenoxy)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.102174
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.002750846
• LogD (pH = 7.4): 1.5220289
• Log P: 3.4182534
• Molar Refractivity: 107.4155 cm^3
• Polarizability: 41.600254 Å^3
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.92
• LOG S: -2.26
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 8