2-(3-{[3-(2-fluorophenoxymethyl)piperidin-1-yl]methyl}phenyl)ethan-1-amine

• ChemBase ID: 346762
• Molecular Formular: C21H27FN2O
• Molecular Mass: 342.4502832
• Monoisotopic Mass: 342.21074171
• SMILES: N1(Cc2cc(ccc2)CCN)CC(COc2c(F)cccc2)CCC1
• Canonical SMILES: NCCc1cccc(c1)CN1CCCC(C1)COc1ccccc1F
• InChI: InChI=1S/C21H27FN2O/c22-20-8-1-2-9-21(20)25-16-19-7-4-12-24(15-19)14-18-6-3-5-17(13-18)10-11-23/h1-3,5-6,8-9,13,19H,4,7,10-12,14-16,23H2
• InChIKey: RFEPKWBZRRUFPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-{[3-(2-fluorophenoxymethyl)piperidin-1-yl]methyl}phenyl)ethan-1-amine
• IUPAC Traditional name: 2-(3-{[3-(2-fluorophenoxymethyl)piperidin-1-yl]methyl}phenyl)ethanamine
• Synonyms: 2-[3-({3-[(2-fluorophenoxy)methyl]-1-piperidinyl}methyl)phenyl]ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.5043323
• LogD (pH = 7.4): -0.13829015
• Log P: 3.6261427
• Molar Refractivity: 100.7489 cm^3
• Polarizability: 39.072006 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.53
• LOG S: -3.7
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 7