N,N-diethyl-2-{4-[2-(1,3-thiazol-2-yl)piperidine-1-carbonyl]-1H-1,2,3-triazol-1-yl}acetamide

• ChemBase ID: 562049
• Molecular Formular: C17H24N6O2S
• Molecular Mass: 376.47646
• Monoisotopic Mass: 376.16814504
• SMILES: c1(C(=O)N2C(c3nccs3)CCCC2)nnn(c1)CC(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)Cn1nnc(c1)C(=O)N1CCCCC1c1nccs1)CC
• InChI: InChI=1S/C17H24N6O2S/c1-3-21(4-2)15(24)12-22-11-13(19-20-22)17(25)23-9-6-5-7-14(23)16-18-8-10-26-16/h8,10-11,14H,3-7,9,12H2,1-2H3
• InChIKey: CZHXVIIRDMWWBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-diethyl-2-{4-[2-(1,3-thiazol-2-yl)piperidine-1-carbonyl]-1H-1,2,3-triazol-1-yl}acetamide
• IUPAC Traditional name: N,N-diethyl-2-{4-[2-(1,3-thiazol-2-yl)piperidine-1-carbonyl]-1,2,3-triazol-1-yl}acetamide
• Synonyms: N,N-diethyl-2-(4-{[2-(1,3-thiazol-2-yl)-1-piperidinyl]carbonyl}-1H-1,2,3-triazol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.0546713
• LogD (pH = 7.4): 1.0548342
• Log P: 1.0548363
• Molar Refractivity: 110.0509 cm^3
• Polarizability: 37.308544 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.84
• LOG S: -2.34
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 4