1-(4-{[4-(2-phenoxyethyl)piperazin-1-yl]methyl}thiophen-2-yl)ethan-1-one

• ChemBase编号: 705857
• 分子式: C19H24N2O2S
• 平均质量: 344.47106
• 单一同位素质量: 344.15584902
• SMILES: c1(scc(c1)CN1CCN(CC1)CCOc1ccccc1)C(=O)C
• Canonical SMILES: CC(=O)c1scc(c1)CN1CCN(CC1)CCOc1ccccc1
• InChI: InChI=1S/C19H24N2O2S/c1-16(22)19-13-17(15-24-19)14-21-9-7-20(8-10-21)11-12-23-18-5-3-2-4-6-18/h2-6,13,15H,7-12,14H2,1H3
• InChIKey: YYWISDRYBQRULQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[4-(2-phenoxyethyl)piperazin-1-yl]methyl}thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[4-(2-phenoxyethyl)piperazin-1-yl]methyl}thiophen-2-yl)ethanone
• 别名: 1-(4-{[4-(2-phenoxyethyl)piperazin-1-yl]methyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.913759
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3926679
• LogD (pH = 7.4): 2.7382784
• Log P: 2.8763406
• 摩尔折射率: 98.4957 cm^3
• 极化性: 38.212875 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.77
• LOG S: -2.21
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7