4-{3-[(propylamino)methyl]phenyl}benzamide

• ChemBase ID: 338671
• Molecular Formular: C17H20N2O
• Molecular Mass: 268.3535
• Monoisotopic Mass: 268.15756327
• SMILES: C(=O)(c1ccc(c2cc(CNCCC)ccc2)cc1)N
• Canonical SMILES: CCCNCc1cccc(c1)c1ccc(cc1)C(=O)N
• InChI: InChI=1S/C17H20N2O/c1-2-10-19-12-13-4-3-5-16(11-13)14-6-8-15(9-7-14)17(18)20/h3-9,11,19H,2,10,12H2,1H3,(H2,18,20)
• InChIKey: UNGZTYGISRMPQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-[(propylamino)methyl]phenyl}benzamide
• IUPAC Traditional name: 4-{3-[(propylamino)methyl]phenyl}benzamide
• Synonyms: 3'-[(propylamino)methyl]biphenyl-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.466186
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.30967197
• LogD (pH = 7.4): 0.40052828
• Log P: 2.9087906
• Molar Refractivity: 82.7932 cm^3
• Polarizability: 33.07563 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.75
• LOG S: -3.51
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 6