1,2-dimethyl-3-[4-(pyridin-4-yl)piperazine-1-carbonyl]-1H-indol-5-ol

• ChemBase编号: 402996
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1(c(n(c2c1cc(cc2)O)C)C)C(=O)N1CCN(c2ccncc2)CC1
• Canonical SMILES: Oc1ccc2c(c1)c(C(=O)N1CCN(CC1)c1ccncc1)c(n2C)C
• InChI: InChI=1S/C20H22N4O2/c1-14-19(17-13-16(25)3-4-18(17)22(14)2)20(26)24-11-9-23(10-12-24)15-5-7-21-8-6-15/h3-8,13,25H,9-12H2,1-2H3
• InChIKey: WEFIXTKGYKRACC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,2-dimethyl-3-[4-(pyridin-4-yl)piperazine-1-carbonyl]-1H-indol-5-ol
• IUPAC传统名: 1,2-dimethyl-3-[4-(pyridin-4-yl)piperazine-1-carbonyl]indol-5-ol
• 别名: 1,2-dimethyl-3-[(4-pyridin-4-ylpiperazin-1-yl)carbonyl]-1H-indol-5-ol

理论计算性质

JChem

• Acid pKa: 9.563383
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0272657
• LogD (pH = 7.4): 1.1722009
• Log P: 1.7375346
• 摩尔折射率: 102.4353 cm^3
• 极化性: 38.96456 Å^3
• 极化表面积: 61.6 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: 3
• 质子供体: 1
• Log P: 0.69
• LOG S: -1.76
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 2