N-[2-(5-cyano-2-methyl-1H-indol-3-yl)ethyl]-2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]acetamide

• ChemBase编号: 439907
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: [nH]1c(c(c2c1ccc(C#N)c2)CCNC(=O)CC1N(C(C)C)CCNC1=O)C
• Canonical SMILES: CC(N1CCNC(=O)C1CC(=O)NCCc1c(C)[nH]c2c1cc(cc2)C#N)C
• InChI: InChI=1S/C21H27N5O2/c1-13(2)26-9-8-24-21(28)19(26)11-20(27)23-7-6-16-14(3)25-18-5-4-15(12-22)10-17(16)18/h4-5,10,13,19,25H,6-9,11H2,1-3H3,(H,23,27)(H,24,28)
• InChIKey: WSJHQOFVAMNHNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-cyano-2-methyl-1H-indol-3-yl)ethyl]-2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]acetamide
• IUPAC传统名: N-[2-(5-cyano-2-methyl-1H-indol-3-yl)ethyl]-2-(1-isopropyl-3-oxopiperazin-2-yl)acetamide
• 别名: N-[2-(5-cyano-2-methyl-1H-indol-3-yl)ethyl]-2-(1-isopropyl-3-oxopiperazin-2-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.126291
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.40632156
• LogD (pH = 7.4): 1.0219605
• Log P: 1.1979839
• 摩尔折射率: 108.5636 cm^3
• 极化性: 42.593422 Å^3
• 极化表面积: 101.02 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: 3
• Log P: 2.44
• LOG S: -4.33
• 极化表面积: 101.02 Å^2
• 可自由旋转的化学键: 6