3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-4-[(3-phenoxyphenyl)methyl]piperazin-2-one

• ChemBase编号: 668995
• 分子式: C25H30N4O4
• 平均质量: 450.5301
• 单一同位素质量: 450.22670546
• SMILES: C(C1N(Cc2cc(Oc3ccccc3)ccc2)CCNC1=O)C(=O)N1CCN(C(=O)C)CC1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCN(CC1)C(=O)C)Cc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C25H30N4O4/c1-19(30)27-12-14-28(15-13-27)24(31)17-23-25(32)26-10-11-29(23)18-20-6-5-9-22(16-20)33-21-7-3-2-4-8-21/h2-9,16,23H,10-15,17-18H2,1H3,(H,26,32)
• InChIKey: NKYQOUSPXUAAJU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.69093
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.092787646
• LogD (pH = 7.4): 0.7588522
• Log P: 0.7794973
• 摩尔折射率: 124.1422 cm^3
• 极化性: 48.295612 Å^3
• 极化表面积: 82.19 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: 1
• Log P: 3.05
• LOG S: -0.95
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 6