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

• ChemBase编号: 505123
• 分子式: C22H22FN3O2
• 平均质量: 379.4273832
• 单一同位素质量: 379.16960518
• SMILES: c1([nH]c2c(c1C)cc(cc2)F)C(=O)N1CC(=O)N(Cc2ccc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(cc1)CN1CCN(CC1=O)C(=O)c1[nH]c2c(c1C)cc(cc2)F
• InChI: InChI=1S/C22H22FN3O2/c1-14-3-5-16(6-4-14)12-25-9-10-26(13-20(25)27)22(28)21-15(2)18-11-17(23)7-8-19(18)24-21/h3-8,11,24H,9-10,12-13H2,1-2H3
• InChIKey: PKQLWCYCXSFTIA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.546696
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.130887
• LogD (pH = 7.4): 3.1308868
• Log P: 3.130887
• 摩尔折射率: 106.5364 cm^3
• 极化性: 40.82768 Å^3
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.74
• LOG S: -3.45
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 3