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

• ChemBase ID: 837351
• Molecular Formular: C19H21FN2O
• Molecular Mass: 312.3812432
• Monoisotopic Mass: 312.16379152
• SMILES: N(Cc1ccc(F)cc1)(Cc1ccc(C#N)cc1)C(CO)CC
• Canonical SMILES: CCC(N(Cc1ccc(cc1)F)Cc1ccc(cc1)C#N)CO
• InChI: InChI=1S/C19H21FN2O/c1-2-19(14-23)22(13-17-7-9-18(20)10-8-17)12-16-5-3-15(11-21)4-6-16/h3-10,19,23H,2,12-14H2,1H3
• InChIKey: BOWBLDSQDMJOSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.111936
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.95533586
• LogD (pH = 7.4): 2.6930287
• Log P: 3.8869092
• Molar Refractivity: 90.3864 cm^3
• Polarizability: 34.589695 Å^3
• Polar Surface Area: 47.26 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: 3.59
• LOG S: -3.8
• Polar Surface Area: 47.26 Å^2
• Rotatable Bonds: 7