1-(5-methoxy-1H-indol-3-yl)-2-(3-methylpiperidin-1-yl)ethan-1-one

• ChemBase编号: 179871
• 分子式: C17H22N2O2
• 平均质量: 286.36878
• 单一同位素质量: 286.16812795
• SMILES: c1(c2c([nH]c1)ccc(c2)OC)C(=O)CN1CC(CCC1)C
• Canonical SMILES: COc1ccc2c(c1)c(c[nH]2)C(=O)CN1CCCC(C1)C
• InChI: InChI=1S/C17H22N2O2/c1-12-4-3-7-19(10-12)11-17(20)15-9-18-16-6-5-13(21-2)8-14(15)16/h5-6,8-9,12,18H,3-4,7,10-11H2,1-2H3
• InChIKey: PFIOEEULSVWXAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-methoxy-1H-indol-3-yl)-2-(3-methylpiperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-(5-methoxy-1H-indol-3-yl)-2-(3-methylpiperidin-1-yl)ethan-1-one
• 别名: GR-128107

登记号

• PubChem SID: 164235781
• PubChem CID: 659176

理论计算性质

• Acid pKa: 13.442018
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6519049
• LogD (pH = 7.4): 2.26088
• Log P: 2.5788214
• 摩尔折射率: 84.0531 cm^3
• 极化性: 33.659374 Å^3
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

药理学性质

• 生物活性机理: Dopamine antagonist; Melatonin receptor antagonist

产品相关信息

• 应用领域: Neuroleptic

参考文献

• 1. Dubocovich, M.L., Witt-Enderby, P.A., and Masana, M.I. Affinity and Efficacy of Agonists, Partial Agonists, and Antagonists for the Human mel1a Melatonin Receptor Subtype.
• The Pharmacologist, 39(1) : 68, 1997.
• 2. Teh MT, Sugden D. The putative melatonin receptor antagonist GR128107 is a partial agonist on Xenopus laevis melanophores. Br J Pharmacol. 1999 Mar;126(5):1237-45.