2-(dimethyl-1H-1,2,4-triazol-1-yl)-1-[3-(3-fluoro-4-phenylbenzoyl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 321869
• Molecular Formular: C24H25FN4O2
• Molecular Mass: 420.4793032
• Monoisotopic Mass: 420.19615428
• SMILES: n1(nc(nc1C)C)CC(=O)N1CC(C(=O)c2cc(c(cc2)c2ccccc2)F)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccc(c(c1)F)c1ccccc1)Cn1nc(nc1C)C
• InChI: InChI=1S/C24H25FN4O2/c1-16-26-17(2)29(27-16)15-23(30)28-12-6-9-20(14-28)24(31)19-10-11-21(22(25)13-19)18-7-4-3-5-8-18/h3-5,7-8,10-11,13,20H,6,9,12,14-15H2,1-2H3
• InChIKey: RFJQUTONJZTSKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethyl-1H-1,2,4-triazol-1-yl)-1-[3-(3-fluoro-4-phenylbenzoyl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(dimethyl-1,2,4-triazol-1-yl)-1-[3-(3-fluoro-4-phenylbenzoyl)piperidin-1-yl]ethanone
• Synonyms: {1-[(3,5-dimethyl-1H-1,2,4-triazol-1-yl)acetyl]-3-piperidinyl}(2-fluoro-4-biphenylyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.221869
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.2351196
• LogD (pH = 7.4): 3.2359116
• Log P: 3.2359216
• Molar Refractivity: 128.2984 cm^3
• Polarizability: 45.235348 Å^3
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.17
• LOG S: -5.39
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 5