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

• ChemBase编号: 468224
• 分子式: C21H27N5O3
• 平均质量: 397.47078
• 单一同位素质量: 397.21138975
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1nccnc1)Cc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)CN1CCNC(=O)C1CC(=O)NCCc1cnccn1
• InChI: InChI=1S/C21H27N5O3/c1-2-29-18-5-3-16(4-6-18)15-26-12-11-25-21(28)19(26)13-20(27)24-8-7-17-14-22-9-10-23-17/h3-6,9-10,14,19H,2,7-8,11-13,15H2,1H3,(H,24,27)(H,25,28)
• InChIKey: DHWRCNJGKALIHN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.530544
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.9967717
• LogD (pH = 7.4): -0.23879348
• Log P: -0.21173024
• 摩尔折射率: 108.3712 cm^3
• 极化性: 42.286045 Å^3
• 极化表面积: 96.45 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: 6
• 质子供体: 2
• Log P: 0.99
• LOG S: -1.57
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 7