2-(2-{1-[4-(4-fluorophenyl)-4-oxobutanoyl]piperidin-3-yl}-1H-imidazol-1-yl)acetamide

• ChemBase ID: 616530
• Molecular Formular: C20H23FN4O3
• Molecular Mass: 386.4200232
• Monoisotopic Mass: 386.17541884
• SMILES: c1(n(CC(=O)N)ccn1)C1CN(C(=O)CCC(=O)c2ccc(cc2)F)CCC1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCCN(C1)C(=O)CCC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C20H23FN4O3/c21-16-5-3-14(4-6-16)17(26)7-8-19(28)24-10-1-2-15(12-24)20-23-9-11-25(20)13-18(22)27/h3-6,9,11,15H,1-2,7-8,10,12-13H2,(H2,22,27)
• InChIKey: ITOBCWHSJGDRIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{1-[4-(4-fluorophenyl)-4-oxobutanoyl]piperidin-3-yl}-1H-imidazol-1-yl)acetamide
• IUPAC Traditional name: 2-(2-{1-[4-(4-fluorophenyl)-4-oxobutanoyl]piperidin-3-yl}imidazol-1-yl)acetamide
• Synonyms: 2-(2-{1-[4-(4-fluorophenyl)-4-oxobutanoyl]piperidin-3-yl}-1H-imidazol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 98.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 14.93143
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.16569422
• LogD (pH = 7.4): 0.439162
• Log P: 0.46378863
• Molar Refractivity: 101.0273 cm^3
• Polarizability: 38.46433 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 98.29 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 1
• Log P: 0.34
• LOG S: -3.62