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

• ChemBase编号: 511961
• 分子式: C20H26ClFN4O4
• 平均质量: 440.8962432
• 单一同位素质量: 440.16266123
• SMILES: C(C1N(Cc2cc(c(cc2)Cl)F)CCNC1=O)C(=O)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)CC1C(=O)NCCN1Cc1ccc(c(c1)F)Cl
• InChI: InChI=1S/C20H26ClFN4O4/c1-2-30-20(29)25-9-7-24(8-10-25)18(27)12-17-19(28)23-5-6-26(17)13-14-3-4-15(21)16(22)11-14/h3-4,11,17H,2,5-10,12-13H2,1H3,(H,23,28)
• InChIKey: VPKIGSZJTVSGJW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.693544
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8652974
• LogD (pH = 7.4): 1.0000261
• Log P: 1.0020559
• 摩尔折射率: 109.2948 cm^3
• 极化性: 42.21499 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: 3.49
• LOG S: -2.8
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 4