2-{1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(2-methoxyethyl)-N-(propan-2-yl)acetamide

• ChemBase编号: 390606
• 分子式: C21H33N3O5
• 平均质量: 407.50382
• 单一同位素质量: 407.24202117
• SMILES: C(C(=O)N(C(C)C)CCOC)C1N(Cc2cc(cc(c2)OC)OC)CCNC1=O
• Canonical SMILES: COCCN(C(=O)CC1C(=O)NCCN1Cc1cc(OC)cc(c1)OC)C(C)C
• InChI: InChI=1S/C21H33N3O5/c1-15(2)24(8-9-27-3)20(25)13-19-21(26)22-6-7-23(19)14-16-10-17(28-4)12-18(11-16)29-5/h10-12,15,19H,6-9,13-14H2,1-5H3,(H,22,26)
• InChIKey: MDMTWBTYZRZCKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(2-methoxyethyl)-N-(propan-2-yl)acetamide
• IUPAC传统名: 2-{1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-isopropyl-N-(2-methoxyethyl)acetamide
• 别名: 2-[1-(3,5-dimethoxybenzyl)-3-oxo-2-piperazinyl]-N-isopropyl-N-(2-methoxyethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.041946
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.13294248
• LogD (pH = 7.4): 0.6052226
• Log P: 0.6162612
• 摩尔折射率: 110.7174 cm^3
• 极化性: 43.234722 Å^3
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.55
• LOG S: -0.59
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 6