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

• ChemBase编号: 538331
• 分子式: C19H26N4O5
• 平均质量: 390.43354
• 单一同位素质量: 390.19031995
• SMILES: C(C(=O)N1CC(=O)NCC1)C1N(Cc2c(c(OC)ccc2)OC)CCNC1=O
• Canonical SMILES: COc1c(cccc1OC)CN1CCNC(=O)C1CC(=O)N1CCNC(=O)C1
• InChI: InChI=1S/C19H26N4O5/c1-27-15-5-3-4-13(18(15)28-2)11-22-8-7-21-19(26)14(22)10-17(25)23-9-6-20-16(24)12-23/h3-5,14H,6-12H2,1-2H3,(H,20,24)(H,21,26)
• InChIKey: XGDDPSWVXOSYJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.528416
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.8354081
• LogD (pH = 7.4): -1.3967397
• Log P: -1.3869544
• 摩尔折射率: 101.341 cm^3
• 极化性: 39.391457 Å^3
• 极化表面积: 100.21 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: 6
• 质子供体: 2
• Log P: -2.67
• LOG S: -1.08
• 极化表面积: 100.21 Å^2
• 可自由旋转的化学键: 6