2-{1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide

• ChemBase编号: 649307
• 分子式: C16H23N3O4
• 平均质量: 321.37152
• 单一同位素质量: 321.16885623
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: CNC(=O)CC1C(=O)NCCN1Cc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C16H23N3O4/c1-17-15(20)9-12-16(21)18-6-7-19(12)10-11-4-5-13(22-2)14(8-11)23-3/h4-5,8,12H,6-7,9-10H2,1-3H3,(H,17,20)(H,18,21)
• InChIKey: DOGBGYQAHHWDLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide
• IUPAC传统名: 2-{1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide
• 别名: 2-[1-(3,4-dimethoxybenzyl)-3-oxo-2-piperazinyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 13.729229
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8799391
• LogD (pH = 7.4): -0.34738472
• Log P: -0.33382234
• 摩尔折射率: 85.6098 cm^3
• 极化性: 33.342567 Å^3
• 极化表面积: 79.9 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: -0.95
• LOG S: -2.04
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6