(2S)-1-(4-cyclohexylphenoxy)-3-[4-(pyridin-2-yl)piperazin-1-yl]propan-2-ol

• ChemBase编号: 6153
• 分子式: C24H33N3O2
• 平均质量: 395.53772
• 单一同位素质量: 395.25727731
• SMILES: n1ccccc1N1CCN(CC1)C[C@H](O)COc1ccc(cc1)C1CCCCC1
• Canonical SMILES: O[C@@H](CN1CCN(CC1)c1ccccn1)COc1ccc(cc1)C1CCCCC1
• InChI: InChI=1S/C24H33N3O2/c28-22(18-26-14-16-27(17-15-26)24-8-4-5-13-25-24)19-29-23-11-9-21(10-12-23)20-6-2-1-3-7-20/h4-5,8-13,20,22,28H,1-3,6-7,14-19H2/t22-/m0/s1
• InChIKey: BZJHCQBNFUNZPJ-QFIPXVFZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-(4-cyclohexylphenoxy)-3-[4-(pyridin-2-yl)piperazin-1-yl]propan-2-ol
• IUPAC传统名: (2S)-1-(4-cyclohexylphenoxy)-3-[4-(pyridin-2-yl)piperazin-1-yl]propan-2-ol
• 别名: 1-[2-HYDROXY-3-(4-CYCLOHEXYL-PHENOXY)-PROPYL]-4-(2-PYRIDYL)-PIPERAZINE

登记号

• PubChem SID: 160969578; 99445014
• PubChem CID: 446129

理论计算性质

JChem

• Acid pKa: 14.078919
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5244024
• LogD (pH = 7.4): 4.2002854
• Log P: 4.4338984
• 摩尔折射率: 117.3996 cm^3
• 极化性: 45.39717 Å^3
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 4.32
• LOG S: -3.32
• 溶解度: 1.90e-01 g/l

详细说明

DrugBank - DB08543

Drug information: experimental