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

• ChemBase ID: 314269
• Molecular Formular: C21H30N6O3
• Molecular Mass: 414.5013
• Monoisotopic Mass: 414.23793885
• SMILES: c1(nnn(c1)CC(=O)N(CC)CC)C(=O)N1CCN(CC1)CCOc1ccccc1
• Canonical SMILES: CCN(C(=O)Cn1nnc(c1)C(=O)N1CCN(CC1)CCOc1ccccc1)CC
• InChI: InChI=1S/C21H30N6O3/c1-3-25(4-2)20(28)17-27-16-19(22-23-27)21(29)26-12-10-24(11-13-26)14-15-30-18-8-6-5-7-9-18/h5-9,16H,3-4,10-15,17H2,1-2H3
• InChIKey: CFNIAEXFSOROCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.0721117
• LogD (pH = 7.4): 0.98538417
• Log P: 1.0272506
• Molar Refractivity: 125.6179 cm^3
• Polarizability: 43.509842 Å^3
• Polar Surface Area: 83.8 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.78
• LOG S: -1.58
• Polar Surface Area: 83.8 Å^2
• Rotatable Bonds: 7