[(6-methoxypyridin-3-yl)methyl](3-phenylprop-2-yn-1-yl)propylamine

• ChemBase ID: 771793
• Molecular Formular: C19H22N2O
• Molecular Mass: 294.39078
• Monoisotopic Mass: 294.17321333
• SMILES: C(#Cc1ccccc1)CN(Cc1cnc(cc1)OC)CCC
• Canonical SMILES: CCCN(Cc1ccc(nc1)OC)CC#Cc1ccccc1
• InChI: InChI=1S/C19H22N2O/c1-3-13-21(14-7-10-17-8-5-4-6-9-17)16-18-11-12-19(22-2)20-15-18/h4-6,8-9,11-12,15H,3,13-14,16H2,1-2H3
• InChIKey: BXDMOAFWWNENBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(6-methoxypyridin-3-yl)methyl](3-phenylprop-2-yn-1-yl)propylamine
• IUPAC Traditional name: [(6-methoxypyridin-3-yl)methyl](3-phenylprop-2-yn-1-yl)propylamine
• Synonyms: N-[(6-methoxypyridin-3-yl)methyl]-3-phenyl-N-propylprop-2-yn-1-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0490544
• LogD (pH = 7.4): 3.7486396
• Log P: 4.211404
• Molar Refractivity: 88.7376 cm^3
• Polarizability: 34.888115 Å^3
• Polar Surface Area: 25.36 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.08
• LOG S: -3.82
• Polar Surface Area: 25.36 Å^2
• Rotatable Bonds: 8