4-{2-[1-(2,2-diphenylethyl)-3-oxopiperazin-2-yl]acetyl}-3,3-dimethylpiperazin-2-one

• ChemBase编号: 835276
• 分子式: C26H32N4O3
• 平均质量: 448.55728
• 单一同位素质量: 448.2474409
• SMILES: N1(C(=O)CC2N(CC(c3ccccc3)c3ccccc3)CCNC2=O)C(C(=O)NCC1)(C)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCNC(=O)C1(C)C)CC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C26H32N4O3/c1-26(2)25(33)28-14-16-30(26)23(31)17-22-24(32)27-13-15-29(22)18-21(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-12,21-22H,13-18H2,1-2H3,(H,27,32)(H,28,33)
• InChIKey: UHIVXSGLSHBFRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[1-(2,2-diphenylethyl)-3-oxopiperazin-2-yl]acetyl}-3,3-dimethylpiperazin-2-one
• IUPAC传统名: 4-{2-[1-(2,2-diphenylethyl)-3-oxopiperazin-2-yl]acetyl}-3,3-dimethylpiperazin-2-one
• 别名: 4-{[1-(2,2-diphenylethyl)-3-oxo-2-piperazinyl]acetyl}-3,3-dimethyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.834081
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.21260548
• LogD (pH = 7.4): 1.397746
• Log P: 1.7173562
• 摩尔折射率: 126.9434 cm^3
• 极化性: 49.319397 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.13
• LOG S: -1.31
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 6