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

• ChemBase编号: 493140
• 分子式: C16H27N5O2
• 平均质量: 321.41788
• 单一同位素质量: 321.21647513
• SMILES: C1(CC(=O)N(Cc2n(ccn2)C)CC)N(C(C)C)CCNC1=O
• Canonical SMILES: CCN(C(=O)CC1C(=O)NCCN1C(C)C)Cc1nccn1C
• InChI: InChI=1S/C16H27N5O2/c1-5-20(11-14-17-6-8-19(14)4)15(22)10-13-16(23)18-7-9-21(13)12(2)3/h6,8,12-13H,5,7,9-11H2,1-4H3,(H,18,23)
• InChIKey: DOXXIFIEXOYLII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]acetamide
• IUPAC传统名: N-ethyl-2-(1-isopropyl-3-oxopiperazin-2-yl)-N-[(1-methylimidazol-2-yl)methyl]acetamide
• 别名: N-ethyl-2-(1-isopropyl-3-oxopiperazin-2-yl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.223066
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5211015
• LogD (pH = 7.4): -0.64269954
• Log P: -0.48624033
• 摩尔折射率: 88.6746 cm^3
• 极化性: 34.234943 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.49
• LOG S: -1.96
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 6