2-[2-(2-hydroxyethyl)piperidin-1-yl]-1-(5-methoxy-1H-indol-3-yl)ethan-1-one

• ChemBase编号: 189569
• 分子式: C18H24N2O3
• 平均质量: 316.39476
• 单一同位素质量: 316.17869264
• SMILES: c1(c2c([nH]c1)ccc(c2)OC)C(=O)CN1C(CCO)CCCC1
• Canonical SMILES: OCCC1CCCCN1CC(=O)c1c[nH]c2c1cc(OC)cc2
• InChI: InChI=1S/C18H24N2O3/c1-23-14-5-6-17-15(10-14)16(11-19-17)18(22)12-20-8-3-2-4-13(20)7-9-21/h5-6,10-11,13,19,21H,2-4,7-9,12H2,1H3
• InChIKey: MQSSOANFWQBVFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(2-hydroxyethyl)piperidin-1-yl]-1-(5-methoxy-1H-indol-3-yl)ethan-1-one
• IUPAC传统名: 2-[2-(2-hydroxyethyl)piperidin-1-yl]-1-(5-methoxy-1H-indol-3-yl)ethanone

登记号

• PubChem SID: 164245479
• PubChem CID: 3276884

理论计算性质

• Acid pKa: 13.440452
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.14389603
• LogD (pH = 7.4): 1.3946446
• Log P: 1.6434735
• 摩尔折射率: 90.4094 cm^3
• 极化性: 36.10168 Å^3
• 极化表面积: 65.56 Å^2
• 可自由旋转的化学键: 6
• 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