3-(3-methyl-1H-1,2,4-triazol-5-yl)-1-[4-(propan-2-yl)-1,3-thiazole-2-carbonyl]piperidine

• ChemBase ID: 349975
• Molecular Formular: C15H21N5OS
• Molecular Mass: 319.42514
• Monoisotopic Mass: 319.14668132
• SMILES: c1(nc(cs1)C(C)C)C(=O)N1CC(c2nc(n[nH]2)C)CCC1
• Canonical SMILES: Cc1n[nH]c(n1)C1CCCN(C1)C(=O)c1scc(n1)C(C)C
• InChI: InChI=1S/C15H21N5OS/c1-9(2)12-8-22-14(17-12)15(21)20-6-4-5-11(7-20)13-16-10(3)18-19-13/h8-9,11H,4-7H2,1-3H3,(H,16,18,19)
• InChIKey: IJSDZYHUYMJBSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methyl-1H-1,2,4-triazol-5-yl)-1-[4-(propan-2-yl)-1,3-thiazole-2-carbonyl]piperidine
• IUPAC Traditional name: 1-(4-isopropyl-1,3-thiazole-2-carbonyl)-3-(5-methyl-2H-1,2,4-triazol-3-yl)piperidine
• Synonyms: 1-[(4-isopropyl-1,3-thiazol-2-yl)carbonyl]-3-(3-methyl-1H-1,2,4-triazol-5-yl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.075895
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3351114
• LogD (pH = 7.4): 2.3265188
• Log P: 2.3353271
• Molar Refractivity: 86.9771 cm^3
• Polarizability: 32.218098 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.1
• LOG S: -2.47
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 3