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

• ChemBase编号: 523433
• 分子式: C18H25N3O4
• 平均质量: 347.4088
• 单一同位素质量: 347.1845063
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC=C)Cc1cc(cc(c1)OC)OC
• Canonical SMILES: C=CCNC(=O)CC1C(=O)NCCN1Cc1cc(OC)cc(c1)OC
• InChI: InChI=1S/C18H25N3O4/c1-4-5-19-17(22)11-16-18(23)20-6-7-21(16)12-13-8-14(24-2)10-15(9-13)25-3/h4,8-10,16H,1,5-7,11-12H2,2-3H3,(H,19,22)(H,20,23)
• InChIKey: JRBKKTQDSFTTSB-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-(prop-2-en-1-yl)acetamide
• IUPAC传统名: 2-{1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(prop-2-en-1-yl)acetamide
• 别名: N-allyl-2-[1-(3,5-dimethoxybenzyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.924622
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.10874742
• LogD (pH = 7.4): 0.3855111
• Log P: 0.39742747
• 摩尔折射率: 94.7725 cm^3
• 极化性: 36.766495 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.68
• LOG S: -0.54
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6