3-(3-fluorophenyl)-4-(3-methyl-1H-indole-2-carbonyl)piperazin-2-one

• ChemBase编号: 761111
• 分子式: C20H18FN3O2
• 平均质量: 351.3742232
• 单一同位素质量: 351.13830505
• SMILES: c1(C(=O)N2C(C(=O)NCC2)c2cc(F)ccc2)[nH]c2c(c1C)cccc2
• Canonical SMILES: Fc1cccc(c1)C1C(=O)NCCN1C(=O)c1[nH]c2c(c1C)cccc2
• InChI: InChI=1S/C20H18FN3O2/c1-12-15-7-2-3-8-16(15)23-17(12)20(26)24-10-9-22-19(25)18(24)13-5-4-6-14(21)11-13/h2-8,11,18,23H,9-10H2,1H3,(H,22,25)
• InChIKey: ZHNNMMKVJNCFTH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.141805
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.6057458
• LogD (pH = 7.4): 2.6057453
• Log P: 2.6057458
• 摩尔折射率: 96.3438 cm^3
• 极化性: 37.22124 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: 0.22
• LOG S: -3.26
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 2