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

• ChemBase ID: 700880
• Molecular Formular: C19H21FN2O
• Molecular Mass: 312.3812432
• Monoisotopic Mass: 312.16379152
• SMILES: N(Cc1cc(C#N)ccc1)(Cc1ccc(F)cc1)C(CO)CC
• Canonical SMILES: N#Cc1cccc(c1)CN(C(CO)CC)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H21FN2O/c1-2-19(14-23)22(12-15-6-8-18(20)9-7-15)13-17-5-3-4-16(10-17)11-21/h3-10,19,23H,2,12-14H2,1H3
• InChIKey: RBANPEKPMNGOSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

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

JChem

• H Donor: 1
• LogD (pH = 5.5): 0.9887889
• LogD (pH = 7.4): 2.7350059
• Log P: 3.8869092
• Molar Refractivity: 90.3864 cm^3
• Polarizability: 34.58975 Å^3
• Polar Surface Area: 47.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 15.111935
• H Acceptors: 3