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

• ChemBase编号: 702091
• 分子式: C22H27N3O4
• 平均质量: 397.46748
• 单一同位素质量: 397.20015636
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1ccccc1)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CN1CCNC(=O)C1CC(=O)NCc1ccccc1
• InChI: InChI=1S/C22H27N3O4/c1-28-19-9-8-17(12-20(19)29-2)15-25-11-10-23-22(27)18(25)13-21(26)24-14-16-6-4-3-5-7-16/h3-9,12,18H,10-11,13-15H2,1-2H3,(H,23,27)(H,24,26)
• InChIKey: VJZRWFQGFPRUOS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.804321
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8733011
• LogD (pH = 7.4): 1.3782883
• Log P: 1.3906507
• 摩尔折射率: 110.2224 cm^3
• 极化性: 42.904636 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: 0.84
• LOG S: -2.81
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 8