3-(4-fluorophenyl)-4-(2,3,4-trimethoxybenzoyl)piperazin-2-one

• ChemBase编号: 829385
• 分子式: C20H21FN2O5
• 平均质量: 388.3895432
• 单一同位素质量: 388.14345
• SMILES: N1(C(=O)c2c(c(c(cc2)OC)OC)OC)C(C(=O)NCC1)c1ccc(cc1)F
• Canonical SMILES: COc1c(ccc(c1OC)OC)C(=O)N1CCNC(=O)C1c1ccc(cc1)F
• InChI: InChI=1S/C20H21FN2O5/c1-26-15-9-8-14(17(27-2)18(15)28-3)20(25)23-11-10-22-19(24)16(23)12-4-6-13(21)7-5-12/h4-9,16H,10-11H2,1-3H3,(H,22,24)
• InChIKey: NUJPMGRGKDLBSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-fluorophenyl)-4-(2,3,4-trimethoxybenzoyl)piperazin-2-one
• IUPAC传统名: 3-(4-fluorophenyl)-4-(2,3,4-trimethoxybenzoyl)piperazin-2-one
• 别名: 3-(4-fluorophenyl)-4-(2,3,4-trimethoxybenzoyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 12.733932
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6005476
• LogD (pH = 7.4): 1.6005458
• Log P: 1.6005476
• 摩尔折射率: 99.7282 cm^3
• 极化性: 37.913914 Å^3
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.09
• LOG S: -1.91
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 2