N-[5-carbamoyl-2-(2-methylpiperidin-1-yl)phenyl]-N'-(3-fluorophenyl)ethanediamide

• ChemBase ID: 495716
• Molecular Formular: C21H23FN4O3
• Molecular Mass: 398.4307232
• Monoisotopic Mass: 398.17541884
• SMILES: N1(c2c(NC(=O)C(=O)Nc3cc(F)ccc3)cc(C(=O)N)cc2)C(C)CCCC1
• Canonical SMILES: Fc1cccc(c1)NC(=O)C(=O)Nc1cc(ccc1N1CCCCC1C)C(=O)N
• InChI: InChI=1S/C21H23FN4O3/c1-13-5-2-3-10-26(13)18-9-8-14(19(23)27)11-17(18)25-21(29)20(28)24-16-7-4-6-15(22)12-16/h4,6-9,11-13H,2-3,5,10H2,1H3,(H2,23,27)(H,24,28)(H,25,29)
• InChIKey: BMVVMHLQKWZLDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[5-carbamoyl-2-(2-methylpiperidin-1-yl)phenyl]-N'-(3-fluorophenyl)ethanediamide
• IUPAC Traditional name: N-[5-carbamoyl-2-(2-methylpiperidin-1-yl)phenyl]-N'-(3-fluorophenyl)ethanediamide
• Synonyms: N-[5-(aminocarbonyl)-2-(2-methylpiperidin-1-yl)phenyl]-N'-(3-fluorophenyl)ethanediamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.554636
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.972363
• LogD (pH = 7.4): 2.9728804
• Log P: 2.9731796
• Molar Refractivity: 111.2774 cm^3
• Polarizability: 40.0056 Å^3
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.2
• LOG S: -3.98
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 5