2-(2-methyl-1H-indol-3-yl)-1-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}ethan-1-one

• ChemBase编号: 831869
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: c1(c([nH]c2c1cccc2)C)CC(=O)N1CCN(Cc2ncccc2C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ncccc1C)Cc1c(C)[nH]c2c1cccc2
• InChI: InChI=1S/C22H26N4O/c1-16-6-5-9-23-21(16)15-25-10-12-26(13-11-25)22(27)14-19-17(2)24-20-8-4-3-7-18(19)20/h3-9,24H,10-15H2,1-2H3
• InChIKey: VVTKCICGFNNGPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-1H-indol-3-yl)-1-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}ethan-1-one
• IUPAC传统名: 2-(2-methyl-1H-indol-3-yl)-1-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}ethanone
• 别名: 2-methyl-3-(2-{4-[(3-methyl-2-pyridinyl)methyl]-1-piperazinyl}-2-oxoethyl)-1H-indole

理论计算性质

JChem

• Acid pKa: 16.26247
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9247338
• LogD (pH = 7.4): 2.4836936
• Log P: 2.4985404
• 摩尔折射率: 108.2422 cm^3
• 极化性: 42.683014 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.22
• LOG S: -2.44
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4