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

• ChemBase编号: 751698
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1ncc[nH]1)Cc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)CN1CCNC(=O)C1CC(=O)NCc1ncc[nH]1
• InChI: InChI=1S/C19H25N5O3/c1-2-27-15-5-3-14(4-6-15)13-24-10-9-22-19(26)16(24)11-18(25)23-12-17-20-7-8-21-17/h3-8,16H,2,9-13H2,1H3,(H,20,21)(H,22,26)(H,23,25)
• InChIKey: DQLPTRXWKMJREF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.506178
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.5651206
• LogD (pH = 7.4): -0.19274174
• Log P: -0.14017358
• 摩尔折射率: 100.7896 cm^3
• 极化性: 39.059345 Å^3
• 极化表面积: 99.35 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: 3
• Log P: -0.69
• LOG S: -2.63
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 8