4-{2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]acetyl}-1-phenylpiperazin-2-one

• ChemBase编号: 768390
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: C1(CC(=O)N2CC(=O)N(CC2)c2ccccc2)N(C(C)C)CCNC1=O
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCN(C(=O)C1)c1ccccc1)C(C)C
• InChI: InChI=1S/C19H26N4O3/c1-14(2)22-9-8-20-19(26)16(22)12-17(24)21-10-11-23(18(25)13-21)15-6-4-3-5-7-15/h3-7,14,16H,8-13H2,1-2H3,(H,20,26)
• InChIKey: HOFNVVMXAGLTNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]acetyl}-1-phenylpiperazin-2-one
• IUPAC传统名: 4-[2-(1-isopropyl-3-oxopiperazin-2-yl)acetyl]-1-phenylpiperazin-2-one
• 别名: 4-[(1-isopropyl-3-oxo-2-piperazinyl)acetyl]-1-phenyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.945753
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6540037
• LogD (pH = 7.4): -0.2876923
• Log P: -0.14106755
• 摩尔折射率: 97.6437 cm^3
• 极化性: 37.968925 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: 3.0
• LOG S: -1.44
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 3