2-{4-[3-(1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]-1H-1,2,3-triazol-1-yl}-N,N-diethylacetamide

• ChemBase ID: 536390
• Molecular Formular: C21H27N7O2
• Molecular Mass: 409.48478
• Monoisotopic Mass: 409.22262314
• SMILES: c1(nnn(c1)CC(=O)N(CC)CC)C(=O)N1CC(c2nc3c([nH]2)cccc3)CCC1
• Canonical SMILES: CCN(C(=O)Cn1nnc(c1)C(=O)N1CCCC(C1)c1nc2c([nH]1)cccc2)CC
• InChI: InChI=1S/C21H27N7O2/c1-3-26(4-2)19(29)14-28-13-18(24-25-28)21(30)27-11-7-8-15(12-27)20-22-16-9-5-6-10-17(16)23-20/h5-6,9-10,13,15H,3-4,7-8,11-12,14H2,1-2H3,(H,22,23)
• InChIKey: RBAWQWYSYCYTQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 1.07
• LOG S: -4.76
• Polar Surface Area: 100.01 Å^2
• Rotatable Bonds: 4
• H Acceptors: 6
• H Donor: 1

JChem

• Molar Refractivity: 124.009 cm^3
• Polarizability: 43.755596 Å^3
• Polar Surface Area: 100.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 11.727526
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1724359
• LogD (pH = 7.4): 1.3677671
• Log P: 1.3710141