3-benzyl-4-(5-fluoro-3-methyl-1H-indole-2-carbonyl)piperazin-2-one

• ChemBase编号: 776390
• 分子式: C21H20FN3O2
• 平均质量: 365.4008032
• 单一同位素质量: 365.15395512
• SMILES: c1(C(=O)N2C(C(=O)NCC2)Cc2ccccc2)[nH]c2c(c1C)cc(cc2)F
• Canonical SMILES: O=C1NCCN(C1Cc1ccccc1)C(=O)c1[nH]c2c(c1C)cc(cc2)F
• InChI: InChI=1S/C21H20FN3O2/c1-13-16-12-15(22)7-8-17(16)24-19(13)21(27)25-10-9-23-20(26)18(25)11-14-5-3-2-4-6-14/h2-8,12,18,24H,9-11H2,1H3,(H,23,26)
• InChIKey: LHMLIAHSSDXWSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzyl-4-(5-fluoro-3-methyl-1H-indole-2-carbonyl)piperazin-2-one
• IUPAC传统名: 3-benzyl-4-(5-fluoro-3-methyl-1H-indole-2-carbonyl)piperazin-2-one
• 别名: 3-benzyl-4-[(5-fluoro-3-methyl-1H-indol-2-yl)carbonyl]piperazin-2-one

理论计算性质

JChem

• Acid pKa: 13.252454
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.894407
• LogD (pH = 7.4): 2.8944066
• Log P: 2.894407
• 摩尔折射率: 101.0988 cm^3
• 极化性: 39.06621 Å^3
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 0.65
• LOG S: -2.42
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 3