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

• ChemBase ID: 450262
• Molecular Formular: C18H20N6OS
• Molecular Mass: 368.456
• Monoisotopic Mass: 368.14193029
• SMILES: C(=O)(N1C(c2nccs2)CCCC1)Nc1ccc(c2nnc([nH]2)C)cc1
• Canonical SMILES: O=C(N1CCCCC1c1nccs1)Nc1ccc(cc1)c1nnc([nH]1)C
• InChI: InChI=1S/C18H20N6OS/c1-12-20-16(23-22-12)13-5-7-14(8-6-13)21-18(25)24-10-3-2-4-15(24)17-19-9-11-26-17/h5-9,11,15H,2-4,10H2,1H3,(H,21,25)(H,20,22,23)
• InChIKey: DFNTVZFPJMJMBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.570812
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9107813
• LogD (pH = 7.4): 1.9121516
• Log P: 1.9124309
• Molar Refractivity: 113.1397 cm^3
• Polarizability: 38.331028 Å^3
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.19
• LOG S: -2.9
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 3