1-{1-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]piperidin-4-yl}-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 720360
• Molecular Formular: C22H26N6O2S
• Molecular Mass: 438.54584
• Monoisotopic Mass: 438.1837951
• SMILES: c1(nnn(c1)C1CCN(C(=O)Cc2nc(sc2)c2ccccc2)CC1)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)c1nnn(c1)C1CCN(CC1)C(=O)Cc1csc(n1)c1ccccc1)C
• InChI: InChI=1S/C22H26N6O2S/c1-15(2)23-21(30)19-13-28(26-25-19)18-8-10-27(11-9-18)20(29)12-17-14-31-22(24-17)16-6-4-3-5-7-16/h3-7,13-15,18H,8-12H2,1-2H3,(H,23,30)
• InChIKey: GKJFYXHCRFLEAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]piperidin-4-yl}-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-isopropyl-1-{1-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]piperidin-4-yl}-1,2,3-triazole-4-carboxamide
• Synonyms: N-isopropyl-1-{1-[(2-phenyl-1,3-thiazol-4-yl)acetyl]-4-piperidinyl}-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.843215
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4110837
• LogD (pH = 7.4): 2.4112177
• Log P: 2.4112334
• Molar Refractivity: 140.4711 cm^3
• Polarizability: 45.666492 Å^3
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.01
• LOG S: -6.0
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 5