methyl 3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indole-5-carboxylate

• ChemBase编号: 282557
• 分子式: C15H16N2O2
• 平均质量: 256.29974
• 单一同位素质量: 256.12117776
• SMILES: c1(c2cc(C(=O)OC)ccc2[nH]c1)C1=CCNCC1
• Canonical SMILES: COC(=O)c1ccc2c(c1)c(c[nH]2)C1=CCNCC1
• InChI: InChI=1S/C15H16N2O2/c1-19-15(18)11-2-3-14-12(8-11)13(9-17-14)10-4-6-16-7-5-10/h2-4,8-9,16-17H,5-7H2,1H3
• InChIKey: VWIOZKKBOBIXKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indole-5-carboxylate
• IUPAC传统名: methyl 3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indole-5-carboxylate
• 别名: methyl 3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indole-5-carboxylate

登记号

• MDL号: MFCD18089663
• PubChem SID: 180668088
• PubChem CID: 21469433

理论计算性质

• Acid pKa: 15.578302
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -1.1067301
• LogD (pH = 7.4): -0.030193716
• Log P: 2.069611
• 摩尔折射率: 75.2868 cm^3
• 极化性: 29.811666 Å^3
• 极化表面积: 54.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.504

产品相关信息

• 纯度: 95%