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

• ChemBase编号: 820295
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: N1(C(=O)Cc2cn(c3c2cccc3)C)C(C(=O)N(CC1)C)C
• Canonical SMILES: O=C(N1CCN(C(=O)C1C)C)Cc1cn(c2c1cccc2)C
• InChI: InChI=1S/C17H21N3O2/c1-12-17(22)18(2)8-9-20(12)16(21)10-13-11-19(3)15-7-5-4-6-14(13)15/h4-7,11-12H,8-10H2,1-3H3
• InChIKey: BBSGDRIBLZRRRE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.0894738
• LogD (pH = 7.4): 1.0894738
• Log P: 1.0894738
• 摩尔折射率: 85.1895 cm^3
• 极化性: 33.708633 Å^3
• 极化表面积: 45.55 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: 0
• Log P: 1.24
• LOG S: -2.44
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 2