N-(4-fluoro-2-methylphenyl)-3-{1-[2-(1H-imidazol-1-yl)acetyl]piperidin-3-yl}propanamide

• ChemBase ID: 458519
• Molecular Formular: C20H25FN4O2
• Molecular Mass: 372.4365032
• Monoisotopic Mass: 372.19615428
• SMILES: N1(C(=O)Cn2cncc2)CC(CCC(=O)Nc2c(cc(cc2)F)C)CCC1
• Canonical SMILES: O=C(Nc1ccc(cc1C)F)CCC1CCCN(C1)C(=O)Cn1cncc1
• InChI: InChI=1S/C20H25FN4O2/c1-15-11-17(21)5-6-18(15)23-19(26)7-4-16-3-2-9-25(12-16)20(27)13-24-10-8-22-14-24/h5-6,8,10-11,14,16H,2-4,7,9,12-13H2,1H3,(H,23,26)
• InChIKey: UTBCKQVCRCBOFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-fluoro-2-methylphenyl)-3-{1-[2-(1H-imidazol-1-yl)acetyl]piperidin-3-yl}propanamide
• IUPAC Traditional name: N-(4-fluoro-2-methylphenyl)-3-{1-[2-(imidazol-1-yl)acetyl]piperidin-3-yl}propanamide
• Synonyms: N-(4-fluoro-2-methylphenyl)-3-[1-(1H-imidazol-1-ylacetyl)piperidin-3-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.6285515
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5476941
• LogD (pH = 7.4): 2.0121276
• Log P: 2.0715044
• Molar Refractivity: 102.6256 cm^3
• Polarizability: 38.285187 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.28
• LOG S: -3.86
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6