2-{1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(4-methoxyphenyl)methyl]acetamide

• ChemBase编号: 684729
• 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)OC)Cc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)CN1CCNC(=O)C1CC(=O)NCc1ccc(cc1)OC
• InChI: InChI=1S/C23H29N3O4/c1-3-30-20-10-6-18(7-11-20)16-26-13-12-24-23(28)21(26)14-22(27)25-15-17-4-8-19(29-2)9-5-17/h4-11,21H,3,12-16H2,1-2H3,(H,24,28)(H,25,27)
• InChIKey: QHONUDTWQQBSST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(4-methoxyphenyl)methyl]acetamide
• IUPAC传统名: 2-{1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(4-methoxyphenyl)methyl]acetamide
• 别名: 2-[1-(4-ethoxybenzyl)-3-oxo-2-piperazinyl]-N-(4-methoxybenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.817852
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.93875885
• LogD (pH = 7.4): 1.7186474
• Log P: 1.7474587
• 摩尔折射率: 114.971 cm^3
• 极化性: 44.742325 Å^3
• 极化表面积: 79.9 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: 2
• Log P: 3.19
• LOG S: -2.02
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6