2,3-dimethyl-7-{[4-(pyridin-4-yl)piperazin-1-yl]methyl}-1H-indole

• ChemBase编号: 371379
• 分子式: C20H24N4
• 平均质量: 320.43136
• 单一同位素质量: 320.20009679
• SMILES: [nH]1c2c(c(c1C)C)cccc2CN1CCN(c2ccncc2)CC1
• Canonical SMILES: Cc1c(C)[nH]c2c1cccc2CN1CCN(CC1)c1ccncc1
• InChI: InChI=1S/C20H24N4/c1-15-16(2)22-20-17(4-3-5-19(15)20)14-23-10-12-24(13-11-23)18-6-8-21-9-7-18/h3-9,22H,10-14H2,1-2H3
• InChIKey: WWHZJJGLZYKVJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-7-{[4-(pyridin-4-yl)piperazin-1-yl]methyl}-1H-indole
• IUPAC传统名: 2,3-dimethyl-7-{[4-(pyridin-4-yl)piperazin-1-yl]methyl}-1H-indole
• 别名: 2,3-dimethyl-7-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-1H-indole

理论计算性质

JChem

• Acid pKa: 17.269543
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.32011458
• LogD (pH = 7.4): 1.597148
• Log P: 3.2469547
• 摩尔折射率: 100.2698 cm^3
• 极化性: 38.964848 Å^3
• 极化表面积: 35.16 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: 3.16
• LOG S: -3.23
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 3