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

• ChemBase编号: 189402
• 分子式: C17H22N2O2
• 平均质量: 286.36878
• 单一同位素质量: 286.16812795
• SMILES: c1(c[nH]c2c1cccc2)C(=O)CN1C(CCO)CCCC1
• Canonical SMILES: OCCC1CCCCN1CC(=O)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C17H22N2O2/c20-10-8-13-5-3-4-9-19(13)12-17(21)15-11-18-16-7-2-1-6-14(15)16/h1-2,6-7,11,13,18,20H,3-5,8-10,12H2
• InChIKey: CSRUGURZOBJCFQ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164245312
• PubChem CID: 3553801

理论计算性质

• Acid pKa: 13.192041
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.07534223
• LogD (pH = 7.4): 1.5095915
• Log P: 1.8011447
• 摩尔折射率: 83.9462 cm^3
• 极化性: 33.60229 Å^3
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 5
• 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