ethyl 4-{4-[(2-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}piperidine-1-carboxylate

• ChemBase编号: 859672
• 分子式: C21H32FN3O3
• 平均质量: 393.4954832
• 单一同位素质量: 393.24277012
• SMILES: N1(Cc2c(F)cccc2)C(CN(C2CCN(C(=O)OCC)CC2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1F)C1CCN(CC1)C(=O)OCC
• InChI: InChI=1S/C21H32FN3O3/c1-2-28-21(27)23-10-7-18(8-11-23)25-13-12-24(19(16-25)9-14-26)15-17-5-3-4-6-20(17)22/h3-6,18-19,26H,2,7-16H2,1H3
• InChIKey: DZYPOOUNFJVDTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{4-[(2-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-{4-[(2-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}piperidine-1-carboxylate
• 别名: ethyl 4-[4-(2-fluorobenzyl)-3-(2-hydroxyethyl)-1-piperazinyl]-1-piperidinecarboxylate

理论计算性质

JChem

• 极化性: 41.738487 Å^3
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.921743
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.185217
• LogD (pH = 7.4): 0.5846151
• Log P: 1.5638884
• 摩尔折射率: 107.7896 cm^3

Provided by Chembridge

• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 2.94
• LOG S: -2.65