4-(2,2-dimethylpropyl)-3-{2-oxo-2-[4-(2-phenoxyethyl)piperazin-1-yl]ethyl}piperazin-2-one

• ChemBase编号: 766535
• 分子式: C23H36N4O3
• 平均质量: 416.55694
• 单一同位素质量: 416.27874103
• SMILES: C(C1N(CC(C)(C)C)CCNC1=O)C(=O)N1CCN(CC1)CCOc1ccccc1
• Canonical SMILES: O=C(N1CCN(CC1)CCOc1ccccc1)CC1C(=O)NCCN1CC(C)(C)C
• InChI: InChI=1S/C23H36N4O3/c1-23(2,3)18-27-10-9-24-22(29)20(27)17-21(28)26-13-11-25(12-14-26)15-16-30-19-7-5-4-6-8-19/h4-8,20H,9-18H2,1-3H3,(H,24,29)
• InChIKey: BXNYABUDQYZOGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,2-dimethylpropyl)-3-{2-oxo-2-[4-(2-phenoxyethyl)piperazin-1-yl]ethyl}piperazin-2-one
• IUPAC传统名: 4-(2,2-dimethylpropyl)-3-{2-oxo-2-[4-(2-phenoxyethyl)piperazin-1-yl]ethyl}piperazin-2-one
• 别名: 4-(2,2-dimethylpropyl)-3-{2-oxo-2-[4-(2-phenoxyethyl)-1-piperazinyl]ethyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.41235
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.357418
• LogD (pH = 7.4): 1.2998899
• Log P: 1.5941963
• 摩尔折射率: 117.7121 cm^3
• 极化性: 46.32561 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.06
• LOG S: -0.47
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 8