ethyl 4-[4-(2-methylpropyl)-3-oxo-6-(pyridin-3-ylmethoxy)-1,4-diazepan-1-yl]piperidine-1-carboxylate

• ChemBase编号: 412229
• 分子式: C23H36N4O4
• 平均质量: 432.55634
• 单一同位素质量: 432.27365565
• SMILES: N1(C(=O)CN(C2CCN(C(=O)OCC)CC2)CC(C1)OCc1cnccc1)CC(C)C
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CC(OCc2cccnc2)CN(C(=O)C1)CC(C)C
• InChI: InChI=1S/C23H36N4O4/c1-4-30-23(29)25-10-7-20(8-11-25)26-14-21(31-17-19-6-5-9-24-12-19)15-27(13-18(2)3)22(28)16-26/h5-6,9,12,18,20-21H,4,7-8,10-11,13-17H2,1-3H3
• InChIKey: LSIURHJWYNPWGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[4-(2-methylpropyl)-3-oxo-6-(pyridin-3-ylmethoxy)-1,4-diazepan-1-yl]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[4-(2-methylpropyl)-3-oxo-6-(pyridin-3-ylmethoxy)-1,4-diazepan-1-yl]piperidine-1-carboxylate
• 别名: ethyl 4-[4-isobutyl-3-oxo-6-(3-pyridinylmethoxy)-1,4-diazepan-1-yl]-1-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.5969956
• LogD (pH = 7.4): 0.9218664
• Log P: 1.1307323
• 摩尔折射率: 118.7274 cm^3
• 极化性: 46.46204 Å^3
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.27
• LOG S: -2.43
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 5