3-[2-(4-cyclopentylpiperazin-1-yl)-2-oxoethyl]-4-(2,2-dimethylpropyl)piperazin-2-one

• ChemBase编号: 595620
• 分子式: C20H36N4O2
• 平均质量: 364.52544
• 单一同位素质量: 364.28382641
• SMILES: C(C1N(CC(C)(C)C)CCNC1=O)C(=O)N1CCN(CC1)C1CCCC1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCN(CC1)C1CCCC1)CC(C)(C)C
• InChI: InChI=1S/C20H36N4O2/c1-20(2,3)15-24-9-8-21-19(26)17(24)14-18(25)23-12-10-22(11-13-23)16-6-4-5-7-16/h16-17H,4-15H2,1-3H3,(H,21,26)
• InChIKey: OLAMGPMQWVXQAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-cyclopentylpiperazin-1-yl)-2-oxoethyl]-4-(2,2-dimethylpropyl)piperazin-2-one
• IUPAC传统名: 3-[2-(4-cyclopentylpiperazin-1-yl)-2-oxoethyl]-4-(2,2-dimethylpropyl)piperazin-2-one
• 别名: 3-[2-(4-cyclopentyl-1-piperazinyl)-2-oxoethyl]-4-(2,2-dimethylpropyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.303008
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8939762
• LogD (pH = 7.4): 0.3586445
• Log P: 1.3048486
• 摩尔折射率: 103.5731 cm^3
• 极化性: 40.849953 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: 4
• 质子供体: 1
• Log P: 3.39
• LOG S: -0.27
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 5