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

• ChemBase编号: 481994
• 分子式: C25H38N4O5
• 平均质量: 474.59302
• 单一同位素质量: 474.28422034
• SMILES: N1(C(=O)CN(C2CCN(C(=O)OCC)CC2)CC(C1)OCc1ncccc1)CC1CCOCC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CC(OCc2ccccn2)CN(C(=O)C1)CC1CCOCC1
• InChI: InChI=1S/C25H38N4O5/c1-2-33-25(31)27-11-6-22(7-12-27)28-16-23(34-19-21-5-3-4-10-26-21)17-29(24(30)18-28)15-20-8-13-32-14-9-20/h3-5,10,20,22-23H,2,6-9,11-19H2,1H3
• InChIKey: OCEGPVSZUSHEIH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.2482594
• LogD (pH = 7.4): 0.20344627
• Log P: 0.3896879
• 摩尔折射率: 127.7545 cm^3
• 极化性: 50.12878 Å^3
• 极化表面积: 84.44 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: 7
• 质子供体: 0
• Log P: 2.07
• LOG S: -2.38
• 极化表面积: 84.44 Å^2
• 可自由旋转的化学键: 6