3-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]-4-[(3-phenoxyphenyl)methyl]piperazin-2-one

• ChemBase编号: 448592
• 分子式: C23H26N4O4
• 平均质量: 422.47694
• 单一同位素质量: 422.19540533
• SMILES: C(C(=O)N1CC(=O)NCC1)C1N(Cc2cc(Oc3ccccc3)ccc2)CCNC1=O
• Canonical SMILES: O=C1NCCN(C1)C(=O)CC1C(=O)NCCN1Cc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C23H26N4O4/c28-21-16-27(12-9-24-21)22(29)14-20-23(30)25-10-11-26(20)15-17-5-4-8-19(13-17)31-18-6-2-1-3-7-18/h1-8,13,20H,9-12,14-16H2,(H,24,28)(H,25,30)
• InChIKey: YSOJEGGQJBIUSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]-4-[(3-phenoxyphenyl)methyl]piperazin-2-one
• IUPAC传统名: 3-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]-4-[(3-phenoxyphenyl)methyl]piperazin-2-one
• 别名: 3-[2-oxo-2-(3-oxo-1-piperazinyl)ethyl]-4-(3-phenoxybenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.49623
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.28076452
• LogD (pH = 7.4): 0.40666628
• Log P: 0.42867526
• 摩尔折射率: 114.6554 cm^3
• 极化性: 44.618984 Å^3
• 极化表面积: 90.98 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: 5
• 质子供体: 2
• Log P: 3.39
• LOG S: -0.52
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 6