4-[(2-fluoro-4-methoxyphenyl)methyl]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazin-2-one

• ChemBase编号: 361328
• 分子式: C24H29FN4O3
• 平均质量: 440.5104632
• 单一同位素质量: 440.22236903
• SMILES: C(C1N(Cc2c(cc(cc2)OC)F)CCNC1=O)C(=O)N1CCN(CC1)c1ccccc1
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCNC(=O)C1CC(=O)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C24H29FN4O3/c1-32-20-8-7-18(21(25)15-20)17-29-10-9-26-24(31)22(29)16-23(30)28-13-11-27(12-14-28)19-5-3-2-4-6-19/h2-8,15,22H,9-14,16-17H2,1H3,(H,26,31)
• InChIKey: FQNGLUMBTFYTKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-fluoro-4-methoxyphenyl)methyl]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazin-2-one
• IUPAC传统名: 4-[(2-fluoro-4-methoxyphenyl)methyl]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazin-2-one
• 别名: 4-(2-fluoro-4-methoxybenzyl)-3-[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.245208
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6872364
• LogD (pH = 7.4): 1.9244512
• Log P: 1.9284667
• 摩尔折射率: 120.8083 cm^3
• 极化性: 45.99936 Å^3
• 极化表面积: 65.12 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: 4
• 质子供体: 1
• Log P: 2.51
• LOG S: -2.48
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 5