3,4,7-trimethyl-2-[4-(3-methylpyridin-4-yl)piperazine-1-carbonyl]-1H-indole

• ChemBase编号: 701375
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: c1(c(c2c([nH]1)c(ccc2C)C)C)C(=O)N1CCN(c2c(cncc2)C)CC1
• Canonical SMILES: Cc1cnccc1N1CCN(CC1)C(=O)c1[nH]c2c(c1C)c(C)ccc2C
• InChI: InChI=1S/C22H26N4O/c1-14-5-6-15(2)20-19(14)17(4)21(24-20)22(27)26-11-9-25(10-12-26)18-7-8-23-13-16(18)3/h5-8,13,24H,9-12H2,1-4H3
• InChIKey: DVDNXYXBRJWBKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,4,7-trimethyl-2-[4-(3-methylpyridin-4-yl)piperazine-1-carbonyl]-1H-indole
• IUPAC传统名: 3,4,7-trimethyl-2-[4-(3-methylpyridin-4-yl)piperazine-1-carbonyl]-1H-indole
• 别名: 3,4,7-trimethyl-2-{[4-(3-methyl-4-pyridinyl)-1-piperazinyl]carbonyl}-1H-indole

理论计算性质

JChem

• Acid pKa: 14.197845
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.87981
• LogD (pH = 7.4): 2.9414196
• Log P: 3.8642542
• 摩尔折射率: 110.4503 cm^3
• 极化性: 41.913578 Å^3
• 极化表面积: 52.23 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: 1
• Log P: 2.04
• LOG S: -3.58
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 2