N-[2-methyl-1-(pyridin-3-yl)propyl]-4-pentanamidobenzamide

• ChemBase ID: 746452
• Molecular Formular: C21H27N3O2
• Molecular Mass: 353.45798
• Monoisotopic Mass: 353.21032712
• SMILES: N(C(=O)c1ccc(NC(=O)CCCC)cc1)C(c1cnccc1)C(C)C
• Canonical SMILES: CCCCC(=O)Nc1ccc(cc1)C(=O)NC(c1cccnc1)C(C)C
• InChI: InChI=1S/C21H27N3O2/c1-4-5-8-19(25)23-18-11-9-16(10-12-18)21(26)24-20(15(2)3)17-7-6-13-22-14-17/h6-7,9-15,20H,4-5,8H2,1-3H3,(H,23,25)(H,24,26)
• InChIKey: NQRUNNZSMQXYPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-methyl-1-(pyridin-3-yl)propyl]-4-pentanamidobenzamide
• IUPAC Traditional name: N-[2-methyl-1-(pyridin-3-yl)propyl]-4-pentanamidobenzamide
• Synonyms: N-(2-methyl-1-pyridin-3-ylpropyl)-4-(pentanoylamino)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.58743
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.6172574
• LogD (pH = 7.4): 3.6848638
• Log P: 3.6858168
• Molar Refractivity: 104.5951 cm^3
• Polarizability: 39.620308 Å^3
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.47
• LOG S: -3.44
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 8