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

• ChemBase编号: 696009
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: N1(C(=O)CN(C(=O)CCC(N2CCN(CC2)C)C)CC1)c1ccc(cc1)C
• Canonical SMILES: CN1CCN(CC1)C(CCC(=O)N1CCN(C(=O)C1)c1ccc(cc1)C)C
• InChI: InChI=1S/C21H32N4O2/c1-17-4-7-19(8-5-17)25-15-14-24(16-21(25)27)20(26)9-6-18(2)23-12-10-22(3)11-13-23/h4-5,7-8,18H,6,9-16H2,1-3H3
• InChIKey: HPANFUZSPPILGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.306025
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8472626
• LogD (pH = 7.4): -0.15707567
• Log P: 1.2161785
• 摩尔折射率: 108.1616 cm^3
• 极化性: 41.873863 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: 0.96
• LOG S: -2.74
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 5