3-({4-[(2-fluorophenyl)methyl]piperazin-1-yl}methyl)pyrrolidin-3-ol

• ChemBase编号: 328213
• 分子式: C16H24FN3O
• 平均质量: 293.3796632
• 单一同位素质量: 293.19034062
• SMILES: N1(Cc2c(F)cccc2)CCN(CC2(CCNC2)O)CC1
• Canonical SMILES: Fc1ccccc1CN1CCN(CC1)CC1(O)CNCC1
• InChI: InChI=1S/C16H24FN3O/c17-15-4-2-1-3-14(15)11-19-7-9-20(10-8-19)13-16(21)5-6-18-12-16/h1-4,18,21H,5-13H2
• InChIKey: CDDURMDJUROFTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({4-[(2-fluorophenyl)methyl]piperazin-1-yl}methyl)pyrrolidin-3-ol
• IUPAC传统名: 3-({4-[(2-fluorophenyl)methyl]piperazin-1-yl}methyl)pyrrolidin-3-ol
• 别名: 3-{[4-(2-fluorobenzyl)piperazin-1-yl]methyl}pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.0160675
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.130428
• LogD (pH = 7.4): -2.3973255
• Log P: 0.72192925
• 摩尔折射率: 82.3401 cm^3
• 极化性: 32.132652 Å^3
• 极化表面积: 38.74 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: 4
• 质子供体: 2
• Log P: 0.09
• LOG S: -0.41
• 极化表面积: 38.74 Å^2
• 可自由旋转的化学键: 4