1-[(2-fluorophenyl)methyl]-N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]piperidine-4-carboxamide

• ChemBase ID: 740878
• Molecular Formular: C22H23FN4OS
• Molecular Mass: 410.5076232
• Monoisotopic Mass: 410.1576606
• SMILES: c1(nnc(s1)C)c1cc(NC(=O)C2CCN(Cc3c(F)cccc3)CC2)ccc1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1ccccc1F)Nc1cccc(c1)c1nnc(s1)C
• InChI: InChI=1S/C22H23FN4OS/c1-15-25-26-22(29-15)17-6-4-7-19(13-17)24-21(28)16-9-11-27(12-10-16)14-18-5-2-3-8-20(18)23/h2-8,13,16H,9-12,14H2,1H3,(H,24,28)
• InChIKey: XUDBCOOAVCANTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-fluorophenyl)methyl]-N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-[(2-fluorophenyl)methyl]-N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]piperidine-4-carboxamide
• Synonyms: 1-(2-fluorobenzyl)-N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.732845
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0281532
• LogD (pH = 7.4): 2.7914112
• Log P: 3.4876382
• Molar Refractivity: 126.3498 cm^3
• Polarizability: 43.410263 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.1
• LOG S: -5.49
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5