ethyl 4-(4-cyclohexyl-6-hydroxy-3-oxo-1,4-diazepan-1-yl)piperidine-1-carboxylate

• ChemBase编号: 780670
• 分子式: C19H33N3O4
• 平均质量: 367.48302
• 单一同位素质量: 367.24710655
• SMILES: N1(C(=O)CN(C2CCN(C(=O)OCC)CC2)CC(C1)O)C1CCCCC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CC(O)CN(C(=O)C1)C1CCCCC1
• InChI: InChI=1S/C19H33N3O4/c1-2-26-19(25)20-10-8-15(9-11-20)21-12-17(23)13-22(18(24)14-21)16-6-4-3-5-7-16/h15-17,23H,2-14H2,1H3
• InChIKey: PJABKLRCKBVKTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(4-cyclohexyl-6-hydroxy-3-oxo-1,4-diazepan-1-yl)piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-(4-cyclohexyl-6-hydroxy-3-oxo-1,4-diazepan-1-yl)piperidine-1-carboxylate
• 别名: ethyl 4-(4-cyclohexyl-6-hydroxy-3-oxo-1,4-diazepan-1-yl)-1-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.495353
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2174263
• LogD (pH = 7.4): 0.30202928
• Log P: 0.5357725
• 摩尔折射率: 98.7905 cm^3
• 极化性: 38.83096 Å^3
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.74
• LOG S: -2.9
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 2