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

• ChemBase编号: 317317
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1ncc[nH]1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CCNC(=O)C1CC(=O)NCc1ncc[nH]1
• InChI: InChI=1S/C18H23N5O3/c1-26-14-4-2-3-13(9-14)12-23-8-7-21-18(25)15(23)10-17(24)22-11-16-19-5-6-20-16/h2-6,9,15H,7-8,10-12H2,1H3,(H,19,20)(H,21,25)(H,22,24)
• InChIKey: GDAOIPCVSUKBTM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.507913
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.897947
• LogD (pH = 7.4): -0.54783154
• Log P: -0.49698153
• 摩尔折射率: 96.041 cm^3
• 极化性: 37.223507 Å^3
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.22
• LOG S: -2.07
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 7