1-[4-(2-phenoxyethyl)piperazin-1-yl]-2-(thiophen-3-yl)ethan-1-one

• ChemBase编号: 359261
• 分子式: C18H22N2O2S
• 平均质量: 330.44448
• 单一同位素质量: 330.14019895
• SMILES: N1(C(=O)Cc2cscc2)CCN(CC1)CCOc1ccccc1
• Canonical SMILES: O=C(N1CCN(CC1)CCOc1ccccc1)Cc1cscc1
• InChI: InChI=1S/C18H22N2O2S/c21-18(14-16-6-13-23-15-16)20-9-7-19(8-10-20)11-12-22-17-4-2-1-3-5-17/h1-6,13,15H,7-12,14H2
• InChIKey: HEBWDYNYECLXPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-phenoxyethyl)piperazin-1-yl]-2-(thiophen-3-yl)ethan-1-one
• IUPAC传统名: 1-[4-(2-phenoxyethyl)piperazin-1-yl]-2-(thiophen-3-yl)ethanone
• 别名: 1-(2-phenoxyethyl)-4-(3-thienylacetyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2762548
• LogD (pH = 7.4): 2.439974
• Log P: 2.5230148
• 摩尔折射率: 92.6893 cm^3
• 极化性: 35.984997 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: 2.82
• LOG S: -4.02
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6