4-[(3-fluorophenyl)methyl]-3-{2-oxo-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethyl}piperazin-2-one

• ChemBase编号: 602649
• 分子式: C21H25FN6O2
• 平均质量: 412.4606032
• 单一同位素质量: 412.20230229
• SMILES: C(C1N(Cc2cc(F)ccc2)CCNC1=O)C(=O)N1CCN(c2ncccn2)CC1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCN(CC1)c1ncccn1)Cc1cccc(c1)F
• InChI: InChI=1S/C21H25FN6O2/c22-17-4-1-3-16(13-17)15-28-8-7-23-20(30)18(28)14-19(29)26-9-11-27(12-10-26)21-24-5-2-6-25-21/h1-6,13,18H,7-12,14-15H2,(H,23,30)
• InChIKey: RKLIWPVECLBBIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-fluorophenyl)methyl]-3-{2-oxo-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethyl}piperazin-2-one
• IUPAC传统名: 4-[(3-fluorophenyl)methyl]-3-{2-oxo-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethyl}piperazin-2-one
• 别名: 4-(3-fluorobenzyl)-3-{2-oxo-2-[4-(2-pyrimidinyl)-1-piperazinyl]ethyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.255638
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.33320633
• LogD (pH = 7.4): 0.829462
• Log P: 0.8414136
• 摩尔折射率: 110.9554 cm^3
• 极化性: 41.726257 Å^3
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.74
• LOG S: -1.99
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 5