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

• ChemBase编号: 401922
• 分子式: C23H29N3O4
• 平均质量: 411.49406
• 单一同位素质量: 411.21580642
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1ccc(cc1)C)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CN1CCNC(=O)C1CC(=O)NCc1ccc(cc1)C
• InChI: InChI=1S/C23H29N3O4/c1-16-4-6-17(7-5-16)14-25-22(27)13-19-23(28)24-10-11-26(19)15-18-8-9-20(29-2)21(12-18)30-3/h4-9,12,19H,10-11,13-15H2,1-3H3,(H,24,28)(H,25,27)
• InChIKey: IFKUBDPNTLCXIV-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-[(4-methylphenyl)methyl]acetamide
• IUPAC传统名: 2-{1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(4-methylphenyl)methyl]acetamide
• 别名: 2-[1-(3,4-dimethoxybenzyl)-3-oxo-2-piperazinyl]-N-(4-methylbenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.822905
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3811593
• LogD (pH = 7.4): 1.891484
• Log P: 1.9040722
• 摩尔折射率: 115.2636 cm^3
• 极化性: 44.66766 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: 2.98
• LOG S: -2.08
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6