ethyl 1-[1-(ethoxycarbonyl)piperidin-4-yl]-3-(2-phenoxyethyl)piperidine-3-carboxylate

• ChemBase编号: 778775
• 分子式: C24H36N2O5
• 平均质量: 432.55304
• 单一同位素质量: 432.26242226
• SMILES: C1(C(=O)OCC)(CN(C2CCN(C(=O)OCC)CC2)CCC1)CCOc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C1CCN(CC1)C(=O)OCC)CCOc1ccccc1
• InChI: InChI=1S/C24H36N2O5/c1-3-29-22(27)24(14-18-31-21-9-6-5-7-10-21)13-8-15-26(19-24)20-11-16-25(17-12-20)23(28)30-4-2/h5-7,9-10,20H,3-4,8,11-19H2,1-2H3
• InChIKey: KUJFSNRAMUNKSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[1-(ethoxycarbonyl)piperidin-4-yl]-3-(2-phenoxyethyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-[1-(ethoxycarbonyl)piperidin-4-yl]-3-(2-phenoxyethyl)piperidine-3-carboxylate
• 别名: diethyl 3-(2-phenoxyethyl)-1,4'-bipiperidine-1',3-dicarboxylate

理论计算性质

Provided by Chembridge

• LOG S: -4.68
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 0
• Log P: 4.65

JChem

• 摩尔折射率: 119.1188 cm^3
• 极化性: 46.89941 Å^3
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.26074743
• LogD (pH = 7.4): 1.1943526
• Log P: 3.049745