1-ethyl-4-{[2-(4-fluorophenyl)piperidin-1-yl]sulfonyl}piperazine

• ChemBase编号: 589270
• 分子式: C17H26FN3O2S
• 平均质量: 355.4706432
• 单一同位素质量: 355.17297631
• SMILES: S(=O)(=O)(N1C(c2ccc(cc2)F)CCCC1)N1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)S(=O)(=O)N1CCCCC1c1ccc(cc1)F
• InChI: InChI=1S/C17H26FN3O2S/c1-2-19-11-13-20(14-12-19)24(22,23)21-10-4-3-5-17(21)15-6-8-16(18)9-7-15/h6-9,17H,2-5,10-14H2,1H3
• InChIKey: XVRJCHSKFRGVNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-{[2-(4-fluorophenyl)piperidin-1-yl]sulfonyl}piperazine
• IUPAC传统名: 1-ethyl-4-[2-(4-fluorophenyl)piperidin-1-ylsulfonyl]piperazine
• 别名: 1-ethyl-4-{[2-(4-fluorophenyl)-1-piperidinyl]sulfonyl}piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.4880232
• LogD (pH = 7.4): 1.7695444
• Log P: 1.8846362
• 摩尔折射率: 93.8683 cm^3
• 极化性: 37.16355 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.37
• LOG S: -1.95
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 2