4-(5-fluoro-1,3-dimethyl-1H-indole-2-carbonyl)-3-(4-fluorophenyl)piperazin-2-one

• ChemBase编号: 696416
• 分子式: C21H19F2N3O2
• 平均质量: 383.3912664
• 单一同位素质量: 383.1445333
• SMILES: c1(C(=O)N2C(C(=O)NCC2)c2ccc(cc2)F)n(c2c(c1C)cc(cc2)F)C
• Canonical SMILES: Fc1ccc(cc1)C1C(=O)NCCN1C(=O)c1n(C)c2c(c1C)cc(cc2)F
• InChI: InChI=1S/C21H19F2N3O2/c1-12-16-11-15(23)7-8-17(16)25(2)18(12)21(28)26-10-9-24-20(27)19(26)13-3-5-14(22)6-4-13/h3-8,11,19H,9-10H2,1-2H3,(H,24,27)
• InChIKey: YEGDRKFKWGTBJU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.795353
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9721239
• LogD (pH = 7.4): 2.9721224
• Log P: 2.9721239
• 摩尔折射率: 101.4569 cm^3
• 极化性: 38.67251 Å^3
• 极化表面积: 54.34 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: 1
• Log P: 0.76
• LOG S: -2.64
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 2