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

• ChemBase编号: 861757
• 分子式: C17H20FN3O3
• 平均质量: 333.3574032
• 单一同位素质量: 333.14886974
• SMILES: c1(n(c2c(c1C)cc(cc2)F)C)C(=O)N1C(C(=O)NCC1)CCO
• Canonical SMILES: OCCC1C(=O)NCCN1C(=O)c1c(C)c2c(n1C)ccc(c2)F
• InChI: InChI=1S/C17H20FN3O3/c1-10-12-9-11(18)3-4-13(12)20(2)15(10)17(24)21-7-6-19-16(23)14(21)5-8-22/h3-4,9,14,22H,5-8H2,1-2H3,(H,19,23)
• InChIKey: ZYDVSTVPGAHFNI-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-(2-hydroxyethyl)piperazin-2-one
• IUPAC传统名: 4-(5-fluoro-1,3-dimethylindole-2-carbonyl)-3-(2-hydroxyethyl)piperazin-2-one
• 别名: 4-[(5-fluoro-1,3-dimethyl-1H-indol-2-yl)carbonyl]-3-(2-hydroxyethyl)piperazin-2-one

理论计算性质

JChem

• Acid pKa: 13.454216
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.47480652
• LogD (pH = 7.4): 0.47480625
• Log P: 0.47480658
• 摩尔折射率: 87.7856 cm^3
• 极化性: 33.740974 Å^3
• 极化表面积: 74.57 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: 3
• 质子供体: 2
• Log P: -1.52
• LOG S: -1.64
• 极化表面积: 74.57 Å^2
• 可自由旋转的化学键: 3