ethyl 2-{1-[1-(2-methoxyethyl)-6-oxopiperidine-3-amido]cyclohexyl}acetate

• ChemBase编号: 415517
• 分子式: C19H32N2O5
• 平均质量: 368.46778
• 单一同位素质量: 368.23112213
• SMILES: N1(C(=O)CCC(C(=O)NC2(CC(=O)OCC)CCCCC2)C1)CCOC
• Canonical SMILES: COCCN1CC(CCC1=O)C(=O)NC1(CCCCC1)CC(=O)OCC
• InChI: InChI=1S/C19H32N2O5/c1-3-26-17(23)13-19(9-5-4-6-10-19)20-18(24)15-7-8-16(22)21(14-15)11-12-25-2/h15H,3-14H2,1-2H3,(H,20,24)
• InChIKey: VKHBAOCAPUNCOS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.466418
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.777782
• LogD (pH = 7.4): 0.7777826
• Log P: 0.7777827
• 摩尔折射率: 96.8094 cm^3
• 极化性: 38.200794 Å^3
• 极化表面积: 84.94 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: 5
• 质子供体: 1
• Log P: 2.18
• LOG S: -2.26
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 6