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

• ChemBase编号: 339775
• 分子式: C18H24N4O4
• 平均质量: 360.40756
• 单一同位素质量: 360.17975527
• SMILES: C(C(=O)N1CC(=O)NCC1)C1N(Cc2cc(OC)ccc2)CCNC1=O
• Canonical SMILES: COc1cccc(c1)CN1CCNC(=O)C1CC(=O)N1CCNC(=O)C1
• InChI: InChI=1S/C18H24N4O4/c1-26-14-4-2-3-13(9-14)11-21-7-6-20-18(25)15(21)10-17(24)22-8-5-19-16(23)12-22/h2-4,9,15H,5-8,10-12H2,1H3,(H,19,23)(H,20,25)
• InChIKey: BRYYJAGIFQBYKK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.645504
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0059114
• LogD (pH = 7.4): -1.2557331
• Log P: -1.2292832
• 摩尔折射率: 94.8778 cm^3
• 极化性: 36.8462 Å^3
• 极化表面积: 90.98 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: 5
• 质子供体: 2
• Log P: -2.49
• LOG S: -1.01
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 5