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

• ChemBase ID: 583741
• Molecular Formular: C22H28FNO3
• Molecular Mass: 373.4610232
• Monoisotopic Mass: 373.20532198
• SMILES: N1(Cc2c(OCCO)cccc2)CC(Cc2ccc(F)cc2)(CO)CCC1
• Canonical SMILES: OCCOc1ccccc1CN1CCCC(C1)(CO)Cc1ccc(cc1)F
• InChI: InChI=1S/C22H28FNO3/c23-20-8-6-18(7-9-20)14-22(17-26)10-3-11-24(16-22)15-19-4-1-2-5-21(19)27-13-12-25/h1-2,4-9,25-26H,3,10-17H2
• InChIKey: CVPLBVZHHWSMAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.779764
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.24569038
• LogD (pH = 7.4): 2.000977
• Log P: 3.1005125
• Molar Refractivity: 105.055 cm^3
• Polarizability: 40.621754 Å^3
• Polar Surface Area: 52.93 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: 2.83
• LOG S: -2.69
• Polar Surface Area: 52.93 Å^2
• Rotatable Bonds: 8