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

• ChemBase编号: 594388
• 分子式: C20H27FN4O4
• 平均质量: 406.4511832
• 单一同位素质量: 406.20163358
• SMILES: C(C1N(Cc2cc(F)ccc2)CCNC1=O)C(=O)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)CC1C(=O)NCCN1Cc1cccc(c1)F
• InChI: InChI=1S/C20H27FN4O4/c1-2-29-20(28)24-10-8-23(9-11-24)18(26)13-17-19(27)22-6-7-25(17)14-15-4-3-5-16(21)12-15/h3-5,12,17H,2,6-11,13-14H2,1H3,(H,22,27)
• InChIKey: YBMYFHQDSISPEH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.335727
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.10807587
• LogD (pH = 7.4): 0.38608888
• Log P: 0.3980112
• 摩尔折射率: 104.49 cm^3
• 极化性: 40.256306 Å^3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.78
• LOG S: -2.14
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 4