3-[(3-phenylprop-2-yn-1-yl)(propyl)amino]propane-1,2-diol

• ChemBase ID: 694662
• Molecular Formular: C15H21NO2
• Molecular Mass: 247.33274
• Monoisotopic Mass: 247.15722892
• SMILES: C(#Cc1ccccc1)CN(CC(O)CO)CCC
• Canonical SMILES: CCCN(CC(CO)O)CC#Cc1ccccc1
• InChI: InChI=1S/C15H21NO2/c1-2-10-16(12-15(18)13-17)11-6-9-14-7-4-3-5-8-14/h3-5,7-8,15,17-18H,2,10-13H2,1H3
• InChIKey: ZUZVZXQVHDATEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-phenylprop-2-yn-1-yl)(propyl)amino]propane-1,2-diol
• IUPAC Traditional name: 3-[(3-phenylprop-2-yn-1-yl)(propyl)amino]propane-1,2-diol
• Synonyms: 3-[(3-phenylprop-2-yn-1-yl)(propyl)amino]propane-1,2-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.99624
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.37372008
• LogD (pH = 7.4): 1.3668526
• Log P: 1.94738
• Molar Refractivity: 71.76 cm^3
• Polarizability: 28.565573 Å^3
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.35
• LOG S: -2.01
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 8