ethyl 2-{1-[6-oxo-1-(2-phenylethyl)piperidine-3-amido]cyclohexyl}acetate

• ChemBase编号: 453248
• 分子式: C24H34N2O4
• 平均质量: 414.53776
• 单一同位素质量: 414.25185758
• SMILES: N1(C(=O)CCC(C(=O)NC2(CC(=O)OCC)CCCCC2)C1)CCc1ccccc1
• Canonical SMILES: CCOC(=O)CC1(CCCCC1)NC(=O)C1CCC(=O)N(C1)CCc1ccccc1
• InChI: InChI=1S/C24H34N2O4/c1-2-30-22(28)17-24(14-7-4-8-15-24)25-23(29)20-11-12-21(27)26(18-20)16-13-19-9-5-3-6-10-19/h3,5-6,9-10,20H,2,4,7-8,11-18H2,1H3,(H,25,29)
• InChIKey: QGQYRQRLNUXDEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{1-[6-oxo-1-(2-phenylethyl)piperidine-3-amido]cyclohexyl}acetate
• IUPAC传统名: ethyl 2-{1-[6-oxo-1-(2-phenylethyl)piperidine-3-amido]cyclohexyl}acetate
• 别名: ethyl [1-({[6-oxo-1-(2-phenylethyl)-3-piperidinyl]carbonyl}amino)cyclohexyl]acetate

理论计算性质

JChem

• Acid pKa: 15.513871
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8378918
• LogD (pH = 7.4): 2.8378925
• Log P: 2.8378925
• 摩尔折射率: 115.1335 cm^3
• 极化性: 45.206028 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.0
• LOG S: -4.73
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 7