ethyl 2-[1-(3-ethyl-1H-indole-2-carbonyl)piperidin-2-yl]acetate

• ChemBase编号: 712141
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: c1(C(=O)N2C(CC(=O)OCC)CCCC2)[nH]c2c(c1CC)cccc2
• Canonical SMILES: CCOC(=O)CC1CCCCN1C(=O)c1[nH]c2c(c1CC)cccc2
• InChI: InChI=1S/C20H26N2O3/c1-3-15-16-10-5-6-11-17(16)21-19(15)20(24)22-12-8-7-9-14(22)13-18(23)25-4-2/h5-6,10-11,14,21H,3-4,7-9,12-13H2,1-2H3
• InChIKey: CMJOJQYTZPIUML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[1-(3-ethyl-1H-indole-2-carbonyl)piperidin-2-yl]acetate
• IUPAC传统名: ethyl 2-[1-(3-ethyl-1H-indole-2-carbonyl)piperidin-2-yl]acetate
• 别名: ethyl {1-[(3-ethyl-1H-indol-2-yl)carbonyl]-2-piperidinyl}acetate

理论计算性质

JChem

• Acid pKa: 13.397646
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3758225
• LogD (pH = 7.4): 3.3758223
• Log P: 3.3758228
• 摩尔折射率: 97.6499 cm^3
• 极化性: 38.585087 Å^3
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.37
• LOG S: -3.72
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 6