3-(4-fluorophenyl)-4-(3,4,7-trimethyl-1H-indole-2-carbonyl)piperazin-2-one

• ChemBase编号: 667599
• 分子式: C22H22FN3O2
• 平均质量: 379.4273832
• 单一同位素质量: 379.16960518
• SMILES: c1(C(=O)N2C(C(=O)NCC2)c2ccc(cc2)F)c(c2c([nH]1)c(ccc2C)C)C
• Canonical SMILES: Fc1ccc(cc1)C1C(=O)NCCN1C(=O)c1[nH]c2c(c1C)c(C)ccc2C
• InChI: InChI=1S/C22H22FN3O2/c1-12-4-5-13(2)18-17(12)14(3)19(25-18)22(28)26-11-10-24-21(27)20(26)15-6-8-16(23)9-7-15/h4-9,20,25H,10-11H2,1-3H3,(H,24,27)
• InChIKey: GNYMTRFELLCZMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-fluorophenyl)-4-(3,4,7-trimethyl-1H-indole-2-carbonyl)piperazin-2-one
• IUPAC传统名: 3-(4-fluorophenyl)-4-(3,4,7-trimethyl-1H-indole-2-carbonyl)piperazin-2-one
• 别名: 3-(4-fluorophenyl)-4-[(3,4,7-trimethyl-1H-indol-2-yl)carbonyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.447997
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.6325886
• LogD (pH = 7.4): 3.6325884
• Log P: 3.6325886
• 摩尔折射率: 106.4262 cm^3
• 极化性: 40.74678 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: 1.14
• LOG S: -2.94
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 2