2-(1-benzyl-3-oxopiperazin-2-yl)-N-[(3-ethoxy-4-methoxyphenyl)methyl]-N-methylacetamide

• ChemBase编号: 407715
• 分子式: C24H31N3O4
• 平均质量: 425.52064
• 单一同位素质量: 425.23145649
• SMILES: C(C1N(Cc2ccccc2)CCNC1=O)C(=O)N(Cc1cc(c(cc1)OC)OCC)C
• Canonical SMILES: CCOc1cc(ccc1OC)CN(C(=O)CC1C(=O)NCCN1Cc1ccccc1)C
• InChI: InChI=1S/C24H31N3O4/c1-4-31-22-14-19(10-11-21(22)30-3)16-26(2)23(28)15-20-24(29)25-12-13-27(20)17-18-8-6-5-7-9-18/h5-11,14,20H,4,12-13,15-17H2,1-3H3,(H,25,29)
• InChIKey: ZZKNQXWJAHZBAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-benzyl-3-oxopiperazin-2-yl)-N-[(3-ethoxy-4-methoxyphenyl)methyl]-N-methylacetamide
• IUPAC传统名: 2-(1-benzyl-3-oxopiperazin-2-yl)-N-[(3-ethoxy-4-methoxyphenyl)methyl]-N-methylacetamide
• 别名: 2-(1-benzyl-3-oxopiperazin-2-yl)-N-(3-ethoxy-4-methoxybenzyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 13.932531
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7839648
• LogD (pH = 7.4): 1.8985196
• Log P: 1.9711348
• 摩尔折射率: 119.8677 cm^3
• 极化性: 46.584568 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.19
• LOG S: -5.03
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 9