4-[(dipropylamino)methyl]-N-ethyl-N-(pyridin-2-ylmethyl)benzamide

• ChemBase ID: 315679
• Molecular Formular: C22H31N3O
• Molecular Mass: 353.50104
• Monoisotopic Mass: 353.24671263
• SMILES: C(=O)(N(Cc1ncccc1)CC)c1ccc(CN(CCC)CCC)cc1
• Canonical SMILES: CCCN(Cc1ccc(cc1)C(=O)N(Cc1ccccn1)CC)CCC
• InChI: InChI=1S/C22H31N3O/c1-4-15-24(16-5-2)17-19-10-12-20(13-11-19)22(26)25(6-3)18-21-9-7-8-14-23-21/h7-14H,4-6,15-18H2,1-3H3
• InChIKey: OUMRVBGNZICBRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(dipropylamino)methyl]-N-ethyl-N-(pyridin-2-ylmethyl)benzamide
• IUPAC Traditional name: 4-[(dipropylamino)methyl]-N-ethyl-N-(pyridin-2-ylmethyl)benzamide
• Synonyms: 4-[(dipropylamino)methyl]-N-ethyl-N-(pyridin-2-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.47619954
• LogD (pH = 7.4): 1.6384994
• Log P: 3.9163764
• Molar Refractivity: 108.6998 cm^3
• Polarizability: 41.816914 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.78
• LOG S: -3.7
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 10