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

• ChemBase编号: 344555
• 分子式: C24H29FN4O2
• 平均质量: 424.5110632
• 单一同位素质量: 424.22745441
• SMILES: C(C1N(Cc2cc(F)ccc2)CCNC1=O)C(=O)N1CCN(c2c(C)cccc2)CC1
• Canonical SMILES: Fc1cccc(c1)CN1CCNC(=O)C1CC(=O)N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C24H29FN4O2/c1-18-5-2-3-8-21(18)27-11-13-28(14-12-27)23(30)16-22-24(31)26-9-10-29(22)17-19-6-4-7-20(25)15-19/h2-8,15,22H,9-14,16-17H2,1H3,(H,26,31)
• InChIKey: RJJAKCWXLTZHBM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.482566
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.08774
• LogD (pH = 7.4): 2.5875678
• Log P: 2.5995593
• 摩尔折射率: 119.3863 cm^3
• 极化性: 45.22898 Å^3
• 极化表面积: 55.89 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: 3
• 质子供体: 1
• Log P: 2.95
• LOG S: -2.91
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 5