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

• ChemBase编号: 314269
• 分子式: C21H30N6O3
• 平均质量: 414.5013
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-2-{4-[4-(2-phenoxyethyl)piperazine-1-carbonyl]-1H-1,2,3-triazol-1-yl}acetamide
• IUPAC传统名: N,N-diethyl-2-{4-[4-(2-phenoxyethyl)piperazine-1-carbonyl]-1,2,3-triazol-1-yl}acetamide
• 别名: N,N-diethyl-2-(4-{[4-(2-phenoxyethyl)-1-piperazinyl]carbonyl}-1H-1,2,3-triazol-1-yl)acetamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.0721117
• LogD (pH = 7.4): 0.98538417
• Log P: 1.0272506
• 摩尔折射率: 125.6179 cm^3
• 极化性: 43.509842 Å^3
• 极化表面积: 83.8 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.78
• LOG S: -1.58
• 极化表面积: 83.8 Å^2
• 可自由旋转的化学键: 7