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

• ChemBase编号: 415292
• 分子式: C26H34N4O3
• 平均质量: 450.57316
• 单一同位素质量: 450.26309097
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC1CCN(CC1)c1ccccc1)Cc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)CN1CCNC(=O)C1CC(=O)NC1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C26H34N4O3/c1-2-33-23-10-8-20(9-11-23)19-30-17-14-27-26(32)24(30)18-25(31)28-21-12-15-29(16-13-21)22-6-4-3-5-7-22/h3-11,21,24H,2,12-19H2,1H3,(H,27,32)(H,28,31)
• InChIKey: YDYUUFWQXURHPU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.94469
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1608533
• LogD (pH = 7.4): 2.072129
• Log P: 2.0985832
• 摩尔折射率: 129.8448 cm^3
• 极化性: 50.004116 Å^3
• 极化表面积: 73.91 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: 4
• 质子供体: 2
• Log P: 3.52
• LOG S: -3.46
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 6