4-[4-(4-methylpiperazin-1-yl)pentanoyl]-1-phenylpiperazin-2-one

• ChemBase编号: 751742
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: N1(C(=O)CN(C(=O)CCC(N2CCN(CC2)C)C)CC1)c1ccccc1
• Canonical SMILES: CN1CCN(CC1)C(CCC(=O)N1CCN(C(=O)C1)c1ccccc1)C
• InChI: InChI=1S/C20H30N4O2/c1-17(22-12-10-21(2)11-13-22)8-9-19(25)23-14-15-24(20(26)16-23)18-6-4-3-5-7-18/h3-7,17H,8-16H2,1-2H3
• InChIKey: HJRZVWRUGQGIHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(4-methylpiperazin-1-yl)pentanoyl]-1-phenylpiperazin-2-one
• IUPAC传统名: 4-[4-(4-methylpiperazin-1-yl)pentanoyl]-1-phenylpiperazin-2-one
• 别名: 4-[4-(4-methyl-1-piperazinyl)pentanoyl]-1-phenyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.302905
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.360684
• LogD (pH = 7.4): -0.67049706
• Log P: 0.7027572
• 摩尔折射率: 103.1204 cm^3
• 极化性: 40.10981 Å^3
• 极化表面积: 47.1 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: 0
• Log P: 0.5
• LOG S: -2.24
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 5