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

• ChemBase编号: 489014
• 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)c2cc(F)ccc2)n(c2c(c1)cc(cc2)C)C
• Canonical SMILES: O=C1NCCN(C1c1cccc(c1)F)C(=O)c1cc2c(n1C)ccc(c2)C
• InChI: InChI=1S/C21H20FN3O2/c1-13-6-7-17-15(10-13)12-18(24(17)2)21(27)25-9-8-23-20(26)19(25)14-4-3-5-16(22)11-14/h3-7,10-12,19H,8-9H2,1-2H3,(H,23,26)
• InChIKey: ZJZLYPOKHHKENO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.315571
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.829422
• LogD (pH = 7.4): 2.8294215
• Log P: 2.829422
• 摩尔折射率: 101.2405 cm^3
• 极化性: 38.97953 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: 0.62
• LOG S: -2.39
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 2