1-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-2-(2-methyl-1H-indol-3-yl)ethan-1-one

• ChemBase编号: 742064
• 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(c2cc(nc(c2)C)C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1cc(C)nc(c1)C)Cc1c(C)[nH]c2c1cccc2
• InChI: InChI=1S/C22H26N4O/c1-15-12-18(13-16(2)23-15)25-8-10-26(11-9-25)22(27)14-20-17(3)24-21-7-5-4-6-19(20)21/h4-7,12-13,24H,8-11,14H2,1-3H3
• InChIKey: DFZUGDBPFPZYJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-2-(2-methyl-1H-indol-3-yl)ethan-1-one
• IUPAC传统名: 1-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-2-(2-methyl-1H-indol-3-yl)ethanone
• 别名: 3-{2-[4-(2,6-dimethyl-4-pyridinyl)-1-piperazinyl]-2-oxoethyl}-2-methyl-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): 0.42163107
• LogD (pH = 7.4): 0.72096086
• Log P: 2.3330348
• 摩尔折射率: 108.7921 cm^3
• 极化性: 42.204357 Å^3
• 极化表面积: 52.23 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: 2.96
• LOG S: -4.37
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3