7-fluoro-2-[4-(2-methoxyphenyl)-2-methylpiperazine-1-carbonyl]-3-methyl-1H-indole

• ChemBase编号: 595106
• 分子式: C22H24FN3O2
• 平均质量: 381.4432632
• 单一同位素质量: 381.18525524
• SMILES: c1(C(=O)N2C(CN(c3c(OC)cccc3)CC2)C)[nH]c2c(c1C)cccc2F
• Canonical SMILES: COc1ccccc1N1CCN(C(C1)C)C(=O)c1[nH]c2c(c1C)cccc2F
• InChI: InChI=1S/C22H24FN3O2/c1-14-13-25(18-9-4-5-10-19(18)28-3)11-12-26(14)22(27)20-15(2)16-7-6-8-17(23)21(16)24-20/h4-10,14,24H,11-13H2,1-3H3
• InChIKey: JEFPMKPKZZZZBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-2-[4-(2-methoxyphenyl)-2-methylpiperazine-1-carbonyl]-3-methyl-1H-indole
• IUPAC传统名: 7-fluoro-2-[4-(2-methoxyphenyl)-2-methylpiperazine-1-carbonyl]-3-methyl-1H-indole
• 别名: 7-fluoro-2-{[4-(2-methoxyphenyl)-2-methyl-1-piperazinyl]carbonyl}-3-methyl-1H-indole

理论计算性质

JChem

• Acid pKa: 11.8244295
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9429097
• LogD (pH = 7.4): 3.9432495
• Log P: 3.9432683
• 摩尔折射率: 108.582 cm^3
• 极化性: 41.521442 Å^3
• 极化表面积: 48.57 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: 2.21
• LOG S: -3.87
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 3