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

• ChemBase编号: 372566
• 分子式: C21H29N5O3
• 平均质量: 399.48666
• 单一同位素质量: 399.22703981
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1n(ccn1)CC)Cc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)CN1CCNC(=O)C1CC(=O)NCc1nccn1CC
• InChI: InChI=1S/C21H29N5O3/c1-3-25-11-9-22-19(25)14-24-20(27)13-18-21(28)23-10-12-26(18)15-16-5-7-17(8-6-16)29-4-2/h5-9,11,18H,3-4,10,12-15H2,1-2H3,(H,23,28)(H,24,27)
• InChIKey: FTAHNTIEAQVGIO-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-ethyl-1H-imidazol-2-yl)methyl]acetamide
• IUPAC传统名: 2-{1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(1-ethylimidazol-2-yl)methyl]acetamide
• 别名: 2-[1-(4-ethoxybenzyl)-3-oxo-2-piperazinyl]-N-[(1-ethyl-1H-imidazol-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.224805
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.88526416
• LogD (pH = 7.4): 0.39615375
• Log P: 0.44031045
• 摩尔折射率: 110.4349 cm^3
• 极化性: 42.653934 Å^3
• 极化表面积: 88.49 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: 1.64
• LOG S: -1.81
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6