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

• ChemBase编号: 374390
• 分子式: C24H36N2O4
• 平均质量: 416.55364
• 单一同位素质量: 416.26750764
• SMILES: C1(C(=O)OCC)(CN(C2CCN(C(=O)OCC)CC2)CCC1)CCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C1CCN(CC1)C(=O)OCC)CCc1ccccc1
• InChI: InChI=1S/C24H36N2O4/c1-3-29-22(27)24(15-11-20-9-6-5-7-10-20)14-8-16-26(19-24)21-12-17-25(18-13-21)23(28)30-4-2/h5-7,9-10,21H,3-4,8,11-19H2,1-2H3
• InChIKey: FQEDZEOLDOHLJN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.36555734
• LogD (pH = 7.4): 1.7066864
• Log P: 3.7306447
• 摩尔折射率: 117.6262 cm^3
• 极化性: 46.211555 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.82
• LOG S: -5.36
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5