1-(2-fluorophenyl)-4-{[5-(oxolan-2-yl)thiophen-2-yl]methyl}piperazine

• ChemBase编号: 482973
• 分子式: C19H23FN2OS
• 平均质量: 346.4621232
• 单一同位素质量: 346.15151259
• SMILES: s1c(ccc1CN1CCN(c2c(F)cccc2)CC1)C1OCCC1
• Canonical SMILES: Fc1ccccc1N1CCN(CC1)Cc1ccc(s1)C1CCCO1
• InChI: InChI=1S/C19H23FN2OS/c20-16-4-1-2-5-17(16)22-11-9-21(10-12-22)14-15-7-8-19(24-15)18-6-3-13-23-18/h1-2,4-5,7-8,18H,3,6,9-14H2
• InChIKey: QOEOVFIEGBCHIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-fluorophenyl)-4-{[5-(oxolan-2-yl)thiophen-2-yl]methyl}piperazine
• IUPAC传统名: 1-(2-fluorophenyl)-4-{[5-(oxolan-2-yl)thiophen-2-yl]methyl}piperazine
• 别名: 1-(2-fluorophenyl)-4-{[5-(tetrahydrofuran-2-yl)-2-thienyl]methyl}piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5030692
• LogD (pH = 7.4): 3.978797
• Log P: 4.182246
• 摩尔折射率: 96.818 cm^3
• 极化性: 36.70662 Å^3
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.3
• LOG S: -3.54
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 4