3,5,7-trimethyl-2-[4-(2-methylpyridin-4-yl)piperazine-1-carbonyl]-1H-indole

• ChemBase编号: 518695
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)N1CCN(c2cc(ncc2)C)CC1
• Canonical SMILES: Cc1nccc(c1)N1CCN(CC1)C(=O)c1[nH]c2c(c1C)cc(cc2C)C
• InChI: InChI=1S/C22H26N4O/c1-14-11-15(2)20-19(12-14)17(4)21(24-20)22(27)26-9-7-25(8-10-26)18-5-6-23-16(3)13-18/h5-6,11-13,24H,7-10H2,1-4H3
• InChIKey: UMDVMZOWGULJEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5,7-trimethyl-2-[4-(2-methylpyridin-4-yl)piperazine-1-carbonyl]-1H-indole
• IUPAC传统名: 3,5,7-trimethyl-2-[4-(2-methylpyridin-4-yl)piperazine-1-carbonyl]-1H-indole
• 别名: 3,5,7-trimethyl-2-{[4-(2-methyl-4-pyridinyl)-1-piperazinyl]carbonyl}-1H-indole

理论计算性质

JChem

• Acid pKa: 14.053658
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0343103
• LogD (pH = 7.4): 2.2313416
• Log P: 3.482203
• 摩尔折射率: 110.0006 cm^3
• 极化性: 41.913265 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