ethyl 2-(1-{1-[2-(4-methoxyphenyl)ethyl]-6-oxopiperidine-3-amido}cyclohexyl)acetate

• ChemBase编号: 476638
• 分子式: C25H36N2O5
• 平均质量: 444.56374
• 单一同位素质量: 444.26242226
• SMILES: N1(C(=O)CCC(C(=O)NC2(CC(=O)OCC)CCCCC2)C1)CCc1ccc(cc1)OC
• Canonical SMILES: CCOC(=O)CC1(CCCCC1)NC(=O)C1CCC(=O)N(C1)CCc1ccc(cc1)OC
• InChI: InChI=1S/C25H36N2O5/c1-3-32-23(29)17-25(14-5-4-6-15-25)26-24(30)20-9-12-22(28)27(18-20)16-13-19-7-10-21(31-2)11-8-19/h7-8,10-11,20H,3-6,9,12-18H2,1-2H3,(H,26,30)
• InChIKey: UTAIOSNPFARROS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(1-{1-[2-(4-methoxyphenyl)ethyl]-6-oxopiperidine-3-amido}cyclohexyl)acetate
• IUPAC传统名: ethyl 2-(1-{1-[2-(4-methoxyphenyl)ethyl]-6-oxopiperidine-3-amido}cyclohexyl)acetate
• 别名: ethyl {1-[({1-[2-(4-methoxyphenyl)ethyl]-6-oxo-3-piperidinyl}carbonyl)amino]cyclohexyl}acetate

理论计算性质

JChem

• Acid pKa: 15.407038
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6802206
• LogD (pH = 7.4): 2.6802213
• Log P: 2.6802213
• 摩尔折射率: 121.5967 cm^3
• 极化性: 47.73452 Å^3
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.92
• LOG S: -4.5
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 7