3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-4-(cyclohexylmethyl)piperazin-2-one

• ChemBase编号: 563367
• 分子式: C19H32N4O3
• 平均质量: 364.48238
• 单一同位素质量: 364.2474409
• SMILES: C(C1N(CC2CCCCC2)CCNC1=O)C(=O)N1CCN(C(=O)C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)C(=O)C)CC1N(CCNC1=O)CC1CCCCC1
• InChI: InChI=1S/C19H32N4O3/c1-15(24)21-9-11-22(12-10-21)18(25)13-17-19(26)20-7-8-23(17)14-16-5-3-2-4-6-16/h16-17H,2-14H2,1H3,(H,20,26)
• InChIKey: QJHWAVDOKVFKIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-4-(cyclohexylmethyl)piperazin-2-one
• IUPAC传统名: 3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-4-(cyclohexylmethyl)piperazin-2-one
• 别名: 3-[2-(4-acetyl-1-piperazinyl)-2-oxoethyl]-4-(cyclohexylmethyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.207091
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5055244
• LogD (pH = 7.4): -0.8022616
• Log P: -0.33097968
• 摩尔折射率: 99.0338 cm^3
• 极化性: 38.719208 Å^3
• 极化表面积: 72.96 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: 1
• Log P: 1.87
• LOG S: 0.15
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 4