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

• ChemBase编号: 606716
• 分子式: C15H21N3O4
• 平均质量: 307.34494
• 单一同位素质量: 307.15320617
• SMILES: N1(C(C(=O)NCC1)CC(=O)N)Cc1cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(CN2CCNC(=O)C2CC(=O)N)cc(c1)OC
• InChI: InChI=1S/C15H21N3O4/c1-21-11-5-10(6-12(7-11)22-2)9-18-4-3-17-15(20)13(18)8-14(16)19/h5-7,13H,3-4,8-9H2,1-2H3,(H2,16,19)(H,17,20)
• InChIKey: XHTHWYNNACVBGB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.808655
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0414201
• LogD (pH = 7.4): -0.5685618
• Log P: -0.5574984
• 摩尔折射率: 80.7131 cm^3
• 极化性: 31.507664 Å^3
• 极化表面积: 93.89 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: -1.53
• LOG S: -1.45
• 极化表面积: 93.89 Å^2
• 可自由旋转的化学键: 6