4-[(dipropylamino)methyl]-N-(4-hydroxybutyl)benzamide

• ChemBase ID: 570698
• Molecular Formular: C18H30N2O2
• Molecular Mass: 306.443
• Monoisotopic Mass: 306.23072821
• SMILES: C(=O)(c1ccc(CN(CCC)CCC)cc1)NCCCCO
• Canonical SMILES: CCCN(Cc1ccc(cc1)C(=O)NCCCCO)CCC
• InChI: InChI=1S/C18H30N2O2/c1-3-12-20(13-4-2)15-16-7-9-17(10-8-16)18(22)19-11-5-6-14-21/h7-10,21H,3-6,11-15H2,1-2H3,(H,19,22)
• InChIKey: HZDPOKHHHZKEIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(dipropylamino)methyl]-N-(4-hydroxybutyl)benzamide
• IUPAC Traditional name: 4-[(dipropylamino)methyl]-N-(4-hydroxybutyl)benzamide
• Synonyms: 4-[(dipropylamino)methyl]-N-(4-hydroxybutyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.898268
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.7885736
• LogD (pH = 7.4): 0.352182
• Log P: 2.63484
• Molar Refractivity: 92.9233 cm^3
• Polarizability: 35.561687 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.41
• LOG S: -3.49
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 11