N'-[1-(pyridin-4-yl)propan-2-yl]-N-(2,4,6-trimethylphenyl)butanediamide

• ChemBase ID: 487641
• Molecular Formular: C21H27N3O2
• Molecular Mass: 353.45798
• Monoisotopic Mass: 353.21032712
• SMILES: c1(NC(=O)CCC(=O)NC(Cc2ccncc2)C)c(cc(cc1C)C)C
• Canonical SMILES: CC(Cc1ccncc1)NC(=O)CCC(=O)Nc1c(C)cc(cc1C)C
• InChI: InChI=1S/C21H27N3O2/c1-14-11-15(2)21(16(3)12-14)24-20(26)6-5-19(25)23-17(4)13-18-7-9-22-10-8-18/h7-12,17H,5-6,13H2,1-4H3,(H,23,25)(H,24,26)
• InChIKey: XXXWVDUEWHSZTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-[1-(pyridin-4-yl)propan-2-yl]-N-(2,4,6-trimethylphenyl)butanediamide
• IUPAC Traditional name: N'-[1-(pyridin-4-yl)propan-2-yl]-N-(2,4,6-trimethylphenyl)succinamide
• Synonyms: N-mesityl-N'-(1-methyl-2-pyridin-4-ylethyl)succinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.80645
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.088648
• LogD (pH = 7.4): 3.2031188
• Log P: 3.2048535
• Molar Refractivity: 105.2863 cm^3
• Polarizability: 39.611637 Å^3
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.59
• LOG S: -1.84
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 7