{2-ethoxy-5-[({1-[(2-fluorophenyl)methyl]piperidin-3-yl}amino)methyl]phenyl}methanol

• ChemBase ID: 659567
• Molecular Formular: C22H29FN2O2
• Molecular Mass: 372.4762632
• Monoisotopic Mass: 372.2213064
• SMILES: N1(Cc2c(F)cccc2)CC(NCc2cc(c(cc2)OCC)CO)CCC1
• Canonical SMILES: CCOc1ccc(cc1CO)CNC1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C22H29FN2O2/c1-2-27-22-10-9-17(12-19(22)16-26)13-24-20-7-5-11-25(15-20)14-18-6-3-4-8-21(18)23/h3-4,6,8-10,12,20,24,26H,2,5,7,11,13-16H2,1H3
• InChIKey: QXLGDIDSBCPNHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-ethoxy-5-[({1-[(2-fluorophenyl)methyl]piperidin-3-yl}amino)methyl]phenyl}methanol
• IUPAC Traditional name: {2-ethoxy-5-[({1-[(2-fluorophenyl)methyl]piperidin-3-yl}amino)methyl]phenyl}methanol
• Synonyms: [2-ethoxy-5-({[1-(2-fluorobenzyl)-3-piperidinyl]amino}methyl)phenyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.673777
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.15542726
• LogD (pH = 7.4): 1.321005
• Log P: 3.3147657
• Molar Refractivity: 107.393 cm^3
• Polarizability: 41.594036 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: 3.75
• LOG S: -3.1
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 6