4-[2-(2,4,7-trimethyl-1H-indol-3-yl)acetyl]piperazin-2-one

• ChemBase编号: 741352
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)CC(=O)N1CC(=O)NCC1
• Canonical SMILES: O=C1NCCN(C1)C(=O)Cc1c(C)[nH]c2c1c(C)ccc2C
• InChI: InChI=1S/C17H21N3O2/c1-10-4-5-11(2)17-16(10)13(12(3)19-17)8-15(22)20-7-6-18-14(21)9-20/h4-5,19H,6-9H2,1-3H3,(H,18,21)
• InChIKey: BSHMQXAXLXANEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2,4,7-trimethyl-1H-indol-3-yl)acetyl]piperazin-2-one
• IUPAC传统名: 4-[2-(2,4,7-trimethyl-1H-indol-3-yl)acetyl]piperazin-2-one
• 别名: 4-[(2,4,7-trimethyl-1H-indol-3-yl)acetyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.301497
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.2997615
• LogD (pH = 7.4): 1.2997615
• Log P: 1.2997615
• 摩尔折射率: 86.1343 cm^3
• 极化性: 33.55325 Å^3
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 0.68
• LOG S: -1.96
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 2