7-{[4-(2-methylpyridin-4-yl)piperazin-1-yl]methyl}-1H-indole

• ChemBase编号: 486776
• 分子式: C19H22N4
• 平均质量: 306.40478
• 单一同位素质量: 306.18444672
• SMILES: N1(c2cc(ncc2)C)CCN(Cc2c3[nH]ccc3ccc2)CC1
• Canonical SMILES: Cc1nccc(c1)N1CCN(CC1)Cc1cccc2c1[nH]cc2
• InChI: InChI=1S/C19H22N4/c1-15-13-18(6-8-20-15)23-11-9-22(10-12-23)14-17-4-2-3-16-5-7-21-19(16)17/h2-8,13,21H,9-12,14H2,1H3
• InChIKey: KLBFMTACRDTAAK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.126268
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5201386
• LogD (pH = 7.4): 0.44623226
• Log P: 2.665342
• 摩尔折射率: 94.6704 cm^3
• 极化性: 37.202614 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: 2.7
• LOG S: -2.73
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 3