ethyl 4-{1-[1-(ethoxycarbonyl)piperidin-4-yl]piperidin-3-yl}piperazine-1-carboxylate

• ChemBase编号: 566963
• 分子式: C20H36N4O4
• 平均质量: 396.52424
• 单一同位素质量: 396.27365565
• SMILES: N1(C(=O)OCC)CCC(N2CC(N3CCN(C(=O)OCC)CC3)CCC2)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)C1CCN(CC1)C(=O)OCC
• InChI: InChI=1S/C20H36N4O4/c1-3-27-19(25)22-10-7-17(8-11-22)24-9-5-6-18(16-24)21-12-14-23(15-13-21)20(26)28-4-2/h17-18H,3-16H2,1-2H3
• InChIKey: KPNIPIYLZSPUNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{1-[1-(ethoxycarbonyl)piperidin-4-yl]piperidin-3-yl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{1-[1-(ethoxycarbonyl)piperidin-4-yl]piperidin-3-yl}piperazine-1-carboxylate
• 别名: ethyl 3-[4-(ethoxycarbonyl)-1-piperazinyl]-1,4'-bipiperidine-1'-carboxylate

理论计算性质

Provided by Chembridge

• LOG S: -3.28
• 极化表面积: 65.56 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 6
• 质子供体: 0
• Log P: 2.15

JChem

• 摩尔折射率: 108.0064 cm^3
• 极化性: 42.265835 Å^3
• 极化表面积: 65.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.4354434
• LogD (pH = 7.4): -1.0698153
• Log P: 0.9542911