4-(cyclohexylmethyl)-3-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]piperazin-2-one

• ChemBase编号: 400901
• 分子式: C17H28N4O3
• 平均质量: 336.42922
• 单一同位素质量: 336.21614078
• SMILES: C(C(=O)N1CC(=O)NCC1)C1N(CC2CCCCC2)CCNC1=O
• Canonical SMILES: O=C1NCCN(C1)C(=O)CC1N(CCNC1=O)CC1CCCCC1
• InChI: InChI=1S/C17H28N4O3/c22-15-12-21(9-6-18-15)16(23)10-14-17(24)19-7-8-20(14)11-13-4-2-1-3-5-13/h13-14H,1-12H2,(H,18,22)(H,19,24)
• InChIKey: CKICSNHKAHOEMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclohexylmethyl)-3-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]piperazin-2-one
• IUPAC传统名: 4-(cyclohexylmethyl)-3-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]piperazin-2-one
• 别名: 4-(cyclohexylmethyl)-3-[2-oxo-2-(3-oxo-1-piperazinyl)ethyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.781203
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.8846495
• LogD (pH = 7.4): -1.173119
• Log P: -0.6818018
• 摩尔折射率: 89.547 cm^3
• 极化性: 35.050644 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.21
• LOG S: 1.16
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 4