4-[(2,3-difluorophenyl)methyl]-3-{2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl}piperazin-2-one

• ChemBase编号: 357647
• 分子式: C22H24F2N4O4
• 平均质量: 446.4471664
• 单一同位素质量: 446.17656171
• SMILES: C(C1N(Cc2c(c(F)ccc2)F)CCNC1=O)C(=O)N1CCN(C(=O)c2occc2)CC1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCN(CC1)C(=O)c1ccco1)Cc1cccc(c1F)F
• InChI: InChI=1S/C22H24F2N4O4/c23-16-4-1-3-15(20(16)24)14-28-7-6-25-21(30)17(28)13-19(29)26-8-10-27(11-9-26)22(31)18-5-2-12-32-18/h1-5,12,17H,6-11,13-14H2,(H,25,30)
• InChIKey: ZIYSCXFEXKJMSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2,3-difluorophenyl)methyl]-3-{2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl}piperazin-2-one
• IUPAC传统名: 4-[(2,3-difluorophenyl)methyl]-3-{2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl}piperazin-2-one
• 别名: 4-(2,3-difluorobenzyl)-3-{2-[4-(2-furoyl)-1-piperazinyl]-2-oxoethyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 12.645625
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3462451
• LogD (pH = 7.4): 0.47707224
• Log P: 0.4790351
• 摩尔折射率: 111.3956 cm^3
• 极化性: 41.893997 Å^3
• 极化表面积: 86.1 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: 1.93
• LOG S: -1.9
• 极化表面积: 86.1 Å^2
• 可自由旋转的化学键: 5