4-(2,3-dimethyl-1H-indole-7-carbonyl)-3-(4-fluorophenyl)piperazin-2-one

• ChemBase编号: 576898
• 分子式: C21H20FN3O2
• 平均质量: 365.4008032
• 单一同位素质量: 365.15395512
• SMILES: N1(C(=O)c2c3[nH]c(c(c3ccc2)C)C)C(C(=O)NCC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1C(=O)NCCN1C(=O)c1cccc2c1[nH]c(c2C)C
• InChI: InChI=1S/C21H20FN3O2/c1-12-13(2)24-18-16(12)4-3-5-17(18)21(27)25-11-10-23-20(26)19(25)14-6-8-15(22)9-7-14/h3-9,19,24H,10-11H2,1-2H3,(H,23,26)
• InChIKey: IGLTXUQYUPJJAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,3-dimethyl-1H-indole-7-carbonyl)-3-(4-fluorophenyl)piperazin-2-one
• IUPAC传统名: 4-(2,3-dimethyl-1H-indole-7-carbonyl)-3-(4-fluorophenyl)piperazin-2-one
• 别名: 4-[(2,3-dimethyl-1H-indol-7-yl)carbonyl]-3-(4-fluorophenyl)piperazin-2-one

理论计算性质

JChem

• Acid pKa: 13.434091
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.8853061
• LogD (pH = 7.4): 2.8853056
• Log P: 2.8853061
• 摩尔折射率: 101.616 cm^3
• 极化性: 38.978577 Å^3
• 极化表面积: 65.2 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: 2
• Log P: 1.05
• LOG S: -2.76
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 2