N-[4-(3-methylphenyl)phenyl]-1-(1,2,5-thiadiazole-3-carbonyl)piperidine-4-carboxamide

• ChemBase ID: 329258
• Molecular Formular: C22H22N4O2S
• Molecular Mass: 406.50068
• Monoisotopic Mass: 406.14634696
• SMILES: c1(C(=O)N2CCC(C(=O)Nc3ccc(c4cc(ccc4)C)cc3)CC2)nsnc1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)c1nsnc1)Nc1ccc(cc1)c1cccc(c1)C
• InChI: InChI=1S/C22H22N4O2S/c1-15-3-2-4-18(13-15)16-5-7-19(8-6-16)24-21(27)17-9-11-26(12-10-17)22(28)20-14-23-29-25-20/h2-8,13-14,17H,9-12H2,1H3,(H,24,27)
• InChIKey: FAJRSFZHQZTJHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(3-methylphenyl)phenyl]-1-(1,2,5-thiadiazole-3-carbonyl)piperidine-4-carboxamide
• IUPAC Traditional name: N-[4-(3-methylphenyl)phenyl]-1-(1,2,5-thiadiazole-3-carbonyl)piperidine-4-carboxamide
• Synonyms: N-(3'-methyl-4-biphenylyl)-1-(1,2,5-thiadiazol-3-ylcarbonyl)-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.993863
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7075994
• LogD (pH = 7.4): 3.7075994
• Log P: 3.7075994
• Molar Refractivity: 116.1706 cm^3
• Polarizability: 43.93062 Å^3
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.16
• LOG S: -6.72
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 4