N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methyl-2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]acetamide

• ChemBase编号: 551060
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: C(C1C(=O)NCCN1CCc1ccccc1)C(=O)N(Cc1n(ccn1)CC)C
• Canonical SMILES: CCn1ccnc1CN(C(=O)CC1N(CCNC1=O)CCc1ccccc1)C
• InChI: InChI=1S/C21H29N5O2/c1-3-25-13-10-22-19(25)16-24(2)20(27)15-18-21(28)23-11-14-26(18)12-9-17-7-5-4-6-8-17/h4-8,10,13,18H,3,9,11-12,14-16H2,1-2H3,(H,23,28)
• InChIKey: NLRFGPHMSZNPCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methyl-2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]acetamide
• IUPAC传统名: N-[(1-ethylimidazol-2-yl)methyl]-N-methyl-2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]acetamide
• 别名: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methyl-2-[3-oxo-1-(2-phenylethyl)-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.124962
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.105718
• LogD (pH = 7.4): 0.6152785
• Log P: 0.753511
• 摩尔折射率: 108.8748 cm^3
• 极化性: 41.89283 Å^3
• 极化表面积: 70.47 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: 1
• Log P: 1.75
• LOG S: -1.87
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 7