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

• ChemBase编号: 420129
• 分子式: C20H30N4O4
• 平均质量: 390.4766
• 单一同位素质量: 390.22670546
• SMILES: C(C1N(CC(C)(C)C)CCNC1=O)C(=O)N1CCN(C(=O)c2occc2)CC1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCN(CC1)C(=O)c1ccco1)CC(C)(C)C
• InChI: InChI=1S/C20H30N4O4/c1-20(2,3)14-24-7-6-21-18(26)15(24)13-17(25)22-8-10-23(11-9-22)19(27)16-5-4-12-28-16/h4-5,12,15H,6-11,13-14H2,1-3H3,(H,21,26)
• InChIKey: CIFAUSNBSHCLRU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.100548
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6023219
• LogD (pH = 7.4): -0.11774087
• Log P: 0.09146216
• 摩尔折射率: 104.4925 cm^3
• 极化性: 40.202045 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: 1.91
• LOG S: -0.83
• 极化表面积: 86.1 Å^2
• 可自由旋转的化学键: 5