2-{4-[2-(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]piperazin-1-yl}pyridine-3-carbonitrile

• ChemBase编号: 695641
• 分子式: C21H20FN5O
• 平均质量: 377.4148032
• 单一同位素质量: 377.16518851
• SMILES: c1(c([nH]c2c1cccc2F)C)CC(=O)N1CCN(c2c(C#N)cccn2)CC1
• Canonical SMILES: N#Cc1cccnc1N1CCN(CC1)C(=O)Cc1c(C)[nH]c2c1cccc2F
• InChI: InChI=1S/C21H20FN5O/c1-14-17(16-5-2-6-18(22)20(16)25-14)12-19(28)26-8-10-27(11-9-26)21-15(13-23)4-3-7-24-21/h2-7,25H,8-12H2,1H3
• InChIKey: ZLOGMWQUKNAVOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]piperazin-1-yl}pyridine-3-carbonitrile
• IUPAC传统名: 2-{4-[2-(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]piperazin-1-yl}pyridine-3-carbonitrile
• 别名: 2-{4-[(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]-1-piperazinyl}nicotinonitrile

理论计算性质

JChem

• Acid pKa: 14.584073
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.662672
• LogD (pH = 7.4): 2.663539
• Log P: 2.66355
• 摩尔折射率: 105.8606 cm^3
• 极化性: 40.14575 Å^3
• 极化表面积: 76.02 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: 3
• 质子供体: 1
• Log P: 2.14
• LOG S: -4.04
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 3