4-methyl-3-(2-oxo-2-{4-[2-(pyridin-4-yl)ethyl]piperazin-1-yl}ethyl)piperazin-2-one

• ChemBase编号: 647888
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: C(C(=O)N1CCN(CC1)CCc1ccncc1)C1C(=O)NCCN1C
• Canonical SMILES: O=C(N1CCN(CC1)CCc1ccncc1)CC1N(C)CCNC1=O
• InChI: InChI=1S/C18H27N5O2/c1-21-9-7-20-18(25)16(21)14-17(24)23-12-10-22(11-13-23)8-4-15-2-5-19-6-3-15/h2-3,5-6,16H,4,7-14H2,1H3,(H,20,25)
• InChIKey: UNAWOVUMEIXAFQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.230131
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.396344
• LogD (pH = 7.4): -1.0552564
• Log P: -0.8766954
• 摩尔折射率: 96.2283 cm^3
• 极化性: 37.31163 Å^3
• 极化表面积: 68.78 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: -1.57
• LOG S: -0.39
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 5