2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]-N-methyl-N-[(3-methyl-1H-indol-2-yl)methyl]acetamide

• ChemBase编号: 576440
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: c1([nH]c2c(c1C)cccc2)CN(C(=O)CC1N(CC(C)(C)C)CCNC1=O)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1[nH]c2c(c1C)cccc2)C)CC(C)(C)C
• InChI: InChI=1S/C22H32N4O2/c1-15-16-8-6-7-9-17(16)24-18(15)13-25(5)20(27)12-19-21(28)23-10-11-26(19)14-22(2,3)4/h6-9,19,24H,10-14H2,1-5H3,(H,23,28)
• InChIKey: GIJRPIRIWBJITE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]-N-methyl-N-[(3-methyl-1H-indol-2-yl)methyl]acetamide
• IUPAC传统名: 2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]-N-methyl-N-[(3-methyl-1H-indol-2-yl)methyl]acetamide
• 别名: 2-[1-(2,2-dimethylpropyl)-3-oxo-2-piperazinyl]-N-methyl-N-[(3-methyl-1H-indol-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.479193
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.48920545
• LogD (pH = 7.4): 2.071153
• Log P: 2.3596847
• 摩尔折射率: 111.7276 cm^3
• 极化性: 44.456223 Å^3
• 极化表面积: 68.44 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: 3
• 质子供体: 2
• Log P: 1.53
• LOG S: -3.31
• 极化表面积: 68.44 Å^2
• 可自由旋转的化学键: 6