4-[(4-chloro-3-fluorophenyl)methyl]-3-{2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl}piperazin-2-one

• ChemBase编号: 518687
• 分子式: C20H28ClFN4O3
• 平均质量: 426.9127232
• 单一同位素质量: 426.18339668
• SMILES: C(C1N(Cc2cc(c(cc2)Cl)F)CCNC1=O)C(=O)N1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCN(CC1)C(=O)CC1C(=O)NCCN1Cc1ccc(c(c1)F)Cl
• InChI: InChI=1S/C20H28ClFN4O3/c1-29-11-10-24-6-8-25(9-7-24)19(27)13-18-20(28)23-4-5-26(18)14-15-2-3-16(21)17(22)12-15/h2-3,12,18H,4-11,13-14H2,1H3,(H,23,28)
• InChIKey: MEEMRGAMEXYLOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-chloro-3-fluorophenyl)methyl]-3-{2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl}piperazin-2-one
• IUPAC传统名: 4-[(4-chloro-3-fluorophenyl)methyl]-3-{2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl}piperazin-2-one
• 别名: 4-(4-chloro-3-fluorobenzyl)-3-{2-[4-(2-methoxyethyl)-1-piperazinyl]-2-oxoethyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 12.84483
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8392938
• LogD (pH = 7.4): 0.6200448
• Log P: 0.75208694
• 摩尔折射率: 109.6949 cm^3
• 极化性: 42.452244 Å^3
• 极化表面积: 65.12 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: 2.83
• LOG S: -0.3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 6