1-(5-ethylthiophene-3-carbonyl)-4-(2-phenoxyethyl)piperazine

• ChemBase编号: 642317
• 分子式: C19H24N2O2S
• 平均质量: 344.47106
• 单一同位素质量: 344.15584902
• SMILES: c1(C(=O)N2CCN(CC2)CCOc2ccccc2)cc(sc1)CC
• Canonical SMILES: CCc1scc(c1)C(=O)N1CCN(CC1)CCOc1ccccc1
• InChI: InChI=1S/C19H24N2O2S/c1-2-18-14-16(15-24-18)19(22)21-10-8-20(9-11-21)12-13-23-17-6-4-3-5-7-17/h3-7,14-15H,2,8-13H2,1H3
• InChIKey: XGMADLUEAIFXCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-ethylthiophene-3-carbonyl)-4-(2-phenoxyethyl)piperazine
• IUPAC传统名: 1-(5-ethylthiophene-3-carbonyl)-4-(2-phenoxyethyl)piperazine
• 别名: 1-[(5-ethyl-3-thienyl)carbonyl]-4-(2-phenoxyethyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5854607
• LogD (pH = 7.4): 3.58083
• Log P: 3.6332788
• 摩尔折射率: 98.2182 cm^3
• 极化性: 37.543648 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.28
• LOG S: -4.51
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6