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

• ChemBase编号: 368281
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: C(C1N(Cc2cnccc2)CCNC1=O)C(=O)N(Cc1n(ccn1)C)CC
• Canonical SMILES: CCN(C(=O)CC1C(=O)NCCN1Cc1cccnc1)Cc1nccn1C
• InChI: InChI=1S/C19H26N6O2/c1-3-24(14-17-21-7-9-23(17)2)18(26)11-16-19(27)22-8-10-25(16)13-15-5-4-6-20-12-15/h4-7,9,12,16H,3,8,10-11,13-14H2,1-2H3,(H,22,27)
• InChIKey: XKQLEVXYEJXJQQ-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-(pyridin-3-ylmethyl)piperazin-2-yl]acetamide
• IUPAC传统名: N-ethyl-N-[(1-methylimidazol-2-yl)methyl]-2-[3-oxo-1-(pyridin-3-ylmethyl)piperazin-2-yl]acetamide
• 别名: N-ethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-[3-oxo-1-(3-pyridinylmethyl)-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.888392
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8673859
• LogD (pH = 7.4): -0.7849152
• Log P: -0.75282264
• 摩尔折射率: 101.9629 cm^3
• 极化性: 39.241093 Å^3
• 极化表面积: 83.36 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: 1
• Log P: -1.92
• LOG S: -0.27
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 7