4-[(dipropylamino)methyl]-N-[3-(pyrrolidin-1-yl)propyl]benzamide

• ChemBase ID: 349228
• Molecular Formular: C21H35N3O
• Molecular Mass: 345.5221
• Monoisotopic Mass: 345.27801276
• SMILES: C(=O)(c1ccc(CN(CCC)CCC)cc1)NCCCN1CCCC1
• Canonical SMILES: CCCN(Cc1ccc(cc1)C(=O)NCCCN1CCCC1)CCC
• InChI: InChI=1S/C21H35N3O/c1-3-13-24(14-4-2)18-19-8-10-20(11-9-19)21(25)22-12-7-17-23-15-5-6-16-23/h8-11H,3-7,12-18H2,1-2H3,(H,22,25)
• InChIKey: ZLTWIIRRZALINA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(dipropylamino)methyl]-N-[3-(pyrrolidin-1-yl)propyl]benzamide
• IUPAC Traditional name: 4-[(dipropylamino)methyl]-N-[3-(pyrrolidin-1-yl)propyl]benzamide
• Synonyms: 4-[(dipropylamino)methyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide

CALCULATED PROPERTIES

JChem

• Polarizability: 41.285744 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true
• Acid pKa: 14.9358635
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.5218103
• LogD (pH = 7.4): -0.9624301
• Log P: 3.2320213
• Molar Refractivity: 107.5465 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 11
• H Acceptors: 3
• H Donor: 1
• Log P: 4.07
• LOG S: -5.19