4-[(dipropylamino)methyl]-N-(pyridin-4-ylmethyl)benzamide

• ChemBase ID: 863578
• Molecular Formular: C20H27N3O
• Molecular Mass: 325.44788
• Monoisotopic Mass: 325.2154125
• SMILES: C(=O)(NCc1ccncc1)c1ccc(CN(CCC)CCC)cc1
• Canonical SMILES: CCCN(Cc1ccc(cc1)C(=O)NCc1ccncc1)CCC
• InChI: InChI=1S/C20H27N3O/c1-3-13-23(14-4-2)16-18-5-7-19(8-6-18)20(24)22-15-17-9-11-21-12-10-17/h5-12H,3-4,13-16H2,1-2H3,(H,22,24)
• InChIKey: LGALWRXISLGWGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.868188
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.27853936
• LogD (pH = 7.4): 0.970925
• Log P: 3.2544203
• Molar Refractivity: 99.5767 cm^3
• Polarizability: 38.125313 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.28
• LOG S: -3.08
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 9