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

• ChemBase ID: 788174
• Molecular Formular: C19H22N6OS
• Molecular Mass: 382.48258
• Monoisotopic Mass: 382.15758035
• SMILES: n1c(NC(=O)N2CCC(Cn3c(ncc3)C)CC2)snc1c1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)Cn1ccnc1C)Nc1snc(n1)c1ccccc1
• InChI: InChI=1S/C19H22N6OS/c1-14-20-9-12-25(14)13-15-7-10-24(11-8-15)19(26)22-18-21-17(23-27-18)16-5-3-2-4-6-16/h2-6,9,12,15H,7-8,10-11,13H2,1H3,(H,21,22,23,26)
• InChIKey: AKZCIMUIIVZVEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.220818
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.196738
• LogD (pH = 7.4): 3.0469143
• Log P: 3.2984307
• Molar Refractivity: 117.9284 cm^3
• Polarizability: 40.1323 Å^3
• Polar Surface Area: 75.94 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: 2.46
• LOG S: -4.09
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 4