3-({[(4-fluorophenyl)methyl](1-hydroxybutan-2-yl)amino}methyl)phenol

• ChemBase ID: 732312
• Molecular Formular: C18H22FNO2
• Molecular Mass: 303.3711832
• Monoisotopic Mass: 303.16345717
• SMILES: N(Cc1cc(O)ccc1)(Cc1ccc(F)cc1)C(CO)CC
• Canonical SMILES: CCC(N(Cc1cccc(c1)O)Cc1ccc(cc1)F)CO
• InChI: InChI=1S/C18H22FNO2/c1-2-17(13-21)20(11-14-6-8-16(19)9-7-14)12-15-4-3-5-18(22)10-15/h3-10,17,21-22H,2,11-13H2,1H3
• InChIKey: HVQVOPWETSBBEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[(4-fluorophenyl)methyl](1-hydroxybutan-2-yl)amino}methyl)phenol
• IUPAC Traditional name: 3-({[(4-fluorophenyl)methyl](1-hydroxybutan-2-yl)amino}methyl)phenol
• Synonyms: 3-({(4-fluorobenzyl)[1-(hydroxymethyl)propyl]amino}methyl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.465413
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.973986
• LogD (pH = 7.4): 2.7376022
• Log P: 3.4939609
• Molar Refractivity: 86.6457 cm^3
• Polarizability: 33.363354 Å^3
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.49
• LOG S: -2.8
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 7