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

• ChemBase编号: 450808
• 分子式: C22H22FN3O2
• 平均质量: 379.4273832
• 单一同位素质量: 379.16960518
• SMILES: c1(n(c2c(c1)cc(cc2)F)C)C(=O)N1CC(=O)N(c2cc(cc(c2)C)C)CC1
• Canonical SMILES: Fc1ccc2c(c1)cc(n2C)C(=O)N1CCN(C(=O)C1)c1cc(C)cc(c1)C
• InChI: InChI=1S/C22H22FN3O2/c1-14-8-15(2)10-18(9-14)26-7-6-25(13-21(26)27)22(28)20-12-16-11-17(23)4-5-19(16)24(20)3/h4-5,8-12H,6-7,13H2,1-3H3
• InChIKey: OFBADAJWPVYTNS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.289755
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.2880485
• LogD (pH = 7.4): 3.2880485
• Log P: 3.2880485
• 摩尔折射率: 106.5981 cm^3
• 极化性: 40.737724 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: 2.17
• LOG S: -3.82
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 2