1-{[3-(3-fluorophenyl)oxolan-3-yl]methyl}-4-(2-methylphenyl)piperazine

• ChemBase编号: 611936
• 分子式: C22H27FN2O
• 平均质量: 354.4609832
• 单一同位素质量: 354.21074171
• SMILES: C1(c2cc(F)ccc2)(CN2CCN(c3c(C)cccc3)CC2)COCC1
• Canonical SMILES: Fc1cccc(c1)C1(CCOC1)CN1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C22H27FN2O/c1-18-5-2-3-8-21(18)25-12-10-24(11-13-25)16-22(9-14-26-17-22)19-6-4-7-20(23)15-19/h2-8,15H,9-14,16-17H2,1H3
• InChIKey: UIACPXGZJKSNPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(3-fluorophenyl)oxolan-3-yl]methyl}-4-(2-methylphenyl)piperazine
• IUPAC传统名: 1-{[3-(3-fluorophenyl)oxolan-3-yl]methyl}-4-(2-methylphenyl)piperazine
• 别名: 1-{[3-(3-fluorophenyl)tetrahydro-3-furanyl]methyl}-4-(2-methylphenyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7716738
• LogD (pH = 7.4): 3.5347204
• Log P: 4.229463
• 摩尔折射率: 104.8259 cm^3
• 极化性: 39.731728 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: 3.38
• LOG S: -3.66
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 4