3-{1-[2-(2-ethyl-1H-imidazol-1-yl)acetyl]piperidin-3-yl}-N-(2-fluorophenyl)propanamide

• ChemBase ID: 382443
• Molecular Formular: C21H27FN4O2
• Molecular Mass: 386.4630832
• Monoisotopic Mass: 386.21180434
• SMILES: n1(c(ncc1)CC)CC(=O)N1CC(CCC(=O)Nc2c(F)cccc2)CCC1
• Canonical SMILES: CCc1nccn1CC(=O)N1CCCC(C1)CCC(=O)Nc1ccccc1F
• InChI: InChI=1S/C21H27FN4O2/c1-2-19-23-11-13-25(19)15-21(28)26-12-5-6-16(14-26)9-10-20(27)24-18-8-4-3-7-17(18)22/h3-4,7-8,11,13,16H,2,5-6,9-10,12,14-15H2,1H3,(H,24,27)
• InChIKey: PIHGHLKQKSNMJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[2-(2-ethyl-1H-imidazol-1-yl)acetyl]piperidin-3-yl}-N-(2-fluorophenyl)propanamide
• IUPAC Traditional name: 3-{1-[2-(2-ethylimidazol-1-yl)acetyl]piperidin-3-yl}-N-(2-fluorophenyl)propanamide
• Synonyms: 3-{1-[(2-ethyl-1H-imidazol-1-yl)acetyl]piperidin-3-yl}-N-(2-fluorophenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.974417
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3992372
• LogD (pH = 7.4): 2.2064137
• Log P: 2.3816836
• Molar Refractivity: 106.652 cm^3
• Polarizability: 40.118835 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.86
• LOG S: -3.61
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 7