1-[(2-fluorophenyl)methyl]-4-(5-methoxy-3-methyl-1H-indole-2-carbonyl)piperazin-2-one

• ChemBase编号: 682110
• 分子式: C22H22FN3O3
• 平均质量: 395.4267832
• 单一同位素质量: 395.1645198
• SMILES: c1([nH]c2c(c1C)cc(cc2)OC)C(=O)N1CC(=O)N(Cc2c(F)cccc2)CC1
• Canonical SMILES: COc1ccc2c(c1)c(C)c([nH]2)C(=O)N1CCN(C(=O)C1)Cc1ccccc1F
• InChI: InChI=1S/C22H22FN3O3/c1-14-17-11-16(29-2)7-8-19(17)24-21(14)22(28)26-10-9-25(20(27)13-26)12-15-5-3-4-6-18(15)23/h3-8,11,24H,9-10,12-13H2,1-2H3
• InChIKey: IBPXBTRHRMHVQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluorophenyl)methyl]-4-(5-methoxy-3-methyl-1H-indole-2-carbonyl)piperazin-2-one
• IUPAC传统名: 1-[(2-fluorophenyl)methyl]-4-(5-methoxy-3-methyl-1H-indole-2-carbonyl)piperazin-2-one
• 别名: 1-(2-fluorobenzyl)-4-[(5-methoxy-3-methyl-1H-indol-2-yl)carbonyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.778338
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4597943
• LogD (pH = 7.4): 2.4597943
• Log P: 2.4597945
• 摩尔折射率: 107.9584 cm^3
• 极化性: 41.588696 Å^3
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.84
• LOG S: -4.29
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 3