(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-[(4-hydroxyphenyl)methyl]piperidin-3-ol

• ChemBase编号: 557452
• 分子式: C22H28FN3O2
• 平均质量: 385.4750232
• 单一同位素质量: 385.21655537
• SMILES: N1([C@H]2[C@@H](CN(CC2)Cc2ccc(cc2)O)O)CCN(c2c(F)cccc2)CC1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1F)Cc1ccc(cc1)O
• InChI: InChI=1S/C22H28FN3O2/c23-19-3-1-2-4-20(19)25-11-13-26(14-12-25)21-9-10-24(16-22(21)28)15-17-5-7-18(27)8-6-17/h1-8,21-22,27-28H,9-16H2/t21-,22-/m1/s1
• InChIKey: IVSFCIZFPQLCAV-FGZHOGPDSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-[(4-hydroxyphenyl)methyl]piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-[(4-hydroxyphenyl)methyl]piperidin-3-ol
• 别名: (3R*,4R*)-4-[4-(2-fluorophenyl)-1-piperazinyl]-1-(4-hydroxybenzyl)-3-piperidinol

理论计算性质

Provided by Chembridge

• 极化表面积: 50.18 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 2
• Log P: 2.56
• LOG S: -2.63

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.535386
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6062676
• LogD (pH = 7.4): 1.6847047
• Log P: 2.5879345
• 摩尔折射率: 109.8948 cm^3
• 极化性: 41.947075 Å^3
• 极化表面积: 50.18 Å^2