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

• ChemBase编号: 519147
• 分子式: C22H37N3O5
• 平均质量: 423.54628
• 单一同位素质量: 423.2733213
• SMILES: N1(C(=O)CCC(C(=O)NC2(CC(=O)OCC)CCCCC2)C1)CCN1CCOCC1
• Canonical SMILES: CCOC(=O)CC1(CCCCC1)NC(=O)C1CCC(=O)N(C1)CCN1CCOCC1
• InChI: InChI=1S/C22H37N3O5/c1-2-30-20(27)16-22(8-4-3-5-9-22)23-21(28)18-6-7-19(26)25(17-18)11-10-24-12-14-29-15-13-24/h18H,2-17H2,1H3,(H,23,28)
• InChIKey: BCXDZBVTVSDNAX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.495017
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.25495332
• LogD (pH = 7.4): 0.59025437
• Log P: 0.62490225
• 摩尔折射率: 112.8595 cm^3
• 极化性: 44.51216 Å^3
• 极化表面积: 88.18 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: 6
• 质子供体: 1
• Log P: 2.19
• LOG S: -1.24
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 7