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

• ChemBase编号: 773050
• 分子式: C23H29N3O4
• 平均质量: 411.49406
• 单一同位素质量: 411.21580642
• SMILES: C(C1N(Cc2cc(cc(c2)OC)OC)CCNC1=O)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: COc1cc(CN2CCNC(=O)C2CC(=O)N(Cc2ccccc2)C)cc(c1)OC
• InChI: InChI=1S/C23H29N3O4/c1-25(15-17-7-5-4-6-8-17)22(27)14-21-23(28)24-9-10-26(21)16-18-11-19(29-2)13-20(12-18)30-3/h4-8,11-13,21H,9-10,14-16H2,1-3H3,(H,24,28)
• InChIKey: ZOYAVBHNYJJWGL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.977353
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0685911
• LogD (pH = 7.4): 1.600784
• Log P: 1.6143268
• 摩尔折射率: 115.1191 cm^3
• 极化性: 44.742935 Å^3
• 极化表面积: 71.11 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: 1
• Log P: 3.02
• LOG S: -1.05
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6