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

• ChemBase编号: 373116
• 分子式: C21H20FN3O3
• 平均质量: 381.4002032
• 单一同位素质量: 381.14886974
• SMILES: c1(C(=O)N2C(C(=O)NCC2)c2ccc(cc2)F)c(n(c2c1cc(cc2)O)C)C
• Canonical SMILES: O=C1NCCN(C1c1ccc(cc1)F)C(=O)c1c(C)n(c2c1cc(O)cc2)C
• InChI: InChI=1S/C21H20FN3O3/c1-12-18(16-11-15(26)7-8-17(16)24(12)2)21(28)25-10-9-23-20(27)19(25)13-3-5-14(22)6-4-13/h3-8,11,19,26H,9-10H2,1-2H3,(H,23,27)
• InChIKey: RRLIRZLALWWAIZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.499514
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2919521
• LogD (pH = 7.4): 2.2885773
• Log P: 2.2919955
• 摩尔折射率: 103.4524 cm^3
• 极化性: 39.597786 Å^3
• 极化表面积: 74.57 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: 3
• 质子供体: 2
• Log P: 0.25
• LOG S: -2.92
• 极化表面积: 74.57 Å^2
• 可自由旋转的化学键: 2