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

• ChemBase编号: 522705
• 分子式: C20H26FN3O2
• 平均质量: 359.4377432
• 单一同位素质量: 359.20090531
• SMILES: N1(C(=O)Cc2c([nH]c3c2cccc3F)C)C(C(=O)N(CC1)CC(C)C)C
• Canonical SMILES: CC(CN1CCN(C(C1=O)C)C(=O)Cc1c(C)[nH]c2c1cccc2F)C
• InChI: InChI=1S/C20H26FN3O2/c1-12(2)11-23-8-9-24(14(4)20(23)26)18(25)10-16-13(3)22-19-15(16)6-5-7-17(19)21/h5-7,12,14,22H,8-11H2,1-4H3
• InChIKey: SLAXJNJGUJENJG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.584068
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4523642
• LogD (pH = 7.4): 2.4523642
• Log P: 2.4523642
• 摩尔折射率: 99.4031 cm^3
• 极化性: 38.892937 Å^3
• 极化表面积: 56.41 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: 2.77
• LOG S: -4.19
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 4