4-[(2,3-dimethyl-1H-indol-7-yl)methyl]-3-methyl-1-(2-methylpropyl)piperazin-2-one

• ChemBase编号: 584615
• 分子式: C20H29N3O
• 平均质量: 327.46376
• 单一同位素质量: 327.23106256
• SMILES: [nH]1c2c(c(c1C)C)cccc2CN1C(C(=O)N(CC1)CC(C)C)C
• Canonical SMILES: CC(CN1CCN(C(C1=O)C)Cc1cccc2c1[nH]c(c2C)C)C
• InChI: InChI=1S/C20H29N3O/c1-13(2)11-23-10-9-22(16(5)20(23)24)12-17-7-6-8-18-14(3)15(4)21-19(17)18/h6-8,13,16,21H,9-12H2,1-5H3
• InChIKey: JBHKFMTXLWQWRU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.269339
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.053092
• LogD (pH = 7.4): 3.3619878
• Log P: 3.4863226
• 摩尔折射率: 99.8474 cm^3
• 极化性: 39.520454 Å^3
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.58
• LOG S: -4.64
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 4