4-[(2-methyl-1H-imidazol-1-yl)methyl]-N-[5-(2-methylbutan-2-yl)-1,3,4-thiadiazol-2-yl]piperidine-1-carboxamide

• ChemBase ID: 587497
• Molecular Formular: C18H28N6OS
• Molecular Mass: 376.51952
• Monoisotopic Mass: 376.20453055
• SMILES: s1c(NC(=O)N2CCC(Cn3c(ncc3)C)CC2)nnc1C(CC)(C)C
• Canonical SMILES: CCC(c1nnc(s1)NC(=O)N1CCC(CC1)Cn1ccnc1C)(C)C
• InChI: InChI=1S/C18H28N6OS/c1-5-18(3,4)15-21-22-16(26-15)20-17(25)23-9-6-14(7-10-23)12-24-11-8-19-13(24)2/h8,11,14H,5-7,9-10,12H2,1-4H3,(H,20,22,25)
• InChIKey: VDZQLKYBLKDZJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-methyl-1H-imidazol-1-yl)methyl]-N-[5-(2-methylbutan-2-yl)-1,3,4-thiadiazol-2-yl]piperidine-1-carboxamide
• IUPAC Traditional name: N-[5-(2-methylbutan-2-yl)-1,3,4-thiadiazol-2-yl]-4-[(2-methylimidazol-1-yl)methyl]piperidine-1-carboxamide
• Synonyms: N-[5-(1,1-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-4-[(2-methyl-1H-imidazol-1-yl)methyl]piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.291578
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6373162
• LogD (pH = 7.4): 2.4051583
• Log P: 2.6499827
• Molar Refractivity: 105.5709 cm^3
• Polarizability: 39.011425 Å^3
• Polar Surface Area: 75.94 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: 2.58
• LOG S: -4.14
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 5