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

• ChemBase编号: 642729
• 分子式: C21H28FN3O4
• 平均质量: 405.4631232
• 单一同位素质量: 405.20638461
• SMILES: C(C1N(Cc2ccc(F)cc2)CCNC1=O)C(=O)N1CCC(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)C(=O)CC1C(=O)NCCN1Cc1ccc(cc1)F
• InChI: InChI=1S/C21H28FN3O4/c1-2-29-21(28)16-7-10-24(11-8-16)19(26)13-18-20(27)23-9-12-25(18)14-15-3-5-17(22)6-4-15/h3-6,16,18H,2,7-14H2,1H3,(H,23,27)
• InChIKey: VXFOOEFOVJHUCT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.369938
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.40517777
• LogD (pH = 7.4): 0.9112926
• Log P: 0.9237108
• 摩尔折射率: 105.6961 cm^3
• 极化性: 40.92912 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.69
• LOG S: -3.07
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5