3-(1-methyl-1,2,3,6-tetrahydropyridin-4-yl)-1H-indole

• ChemBase编号: 124840
• 分子式: C14H16N2
• 平均质量: 212.29024
• 单一同位素质量: 212.13134852
• SMILES: c1(c[nH]c2c1cccc2)C1=CCN(CC1)C
• Canonical SMILES: CN1CCC(=CC1)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C14H16N2/c1-16-8-6-11(7-9-16)13-10-15-14-5-3-2-4-12(13)14/h2-6,10,15H,7-9H2,1H3
• InChIKey: IUENQRYBZHHPBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1,2,3,6-tetrahydropyridin-4-yl)-1H-indole
• IUPAC传统名: 3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole
• 别名: 3-(1-methyl-1,2,3,6-tetrahydropyridin-4-yl)-1H-indole

登记号

• PubChem SID: 162219193
• PubChem CID: 152215

理论计算性质

• Acid pKa: 16.230312
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): -0.48845932
• LogD (pH = 7.4): 1.247534
• Log P: 2.449182
• 摩尔折射率: 68.5562 cm^3
• 极化性: 27.34571 Å^3
• 极化表面积: 19.03 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds