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

• ChemBase编号: 761930
• 分子式: C24H36N2O4
• 平均质量: 416.55364
• 单一同位素质量: 416.26750764
• SMILES: N1(C(=O)OCC)CCC(N2CCC(C(=O)OCC)(CC2)CCc2ccccc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCc2ccccc2)CCN(CC1)C1CCN(CC1)C(=O)OCC
• InChI: InChI=1S/C24H36N2O4/c1-3-29-22(27)24(13-10-20-8-6-5-7-9-20)14-18-25(19-15-24)21-11-16-26(17-12-21)23(28)30-4-2/h5-9,21H,3-4,10-19H2,1-2H3
• InChIKey: MTQPTCHHGIDPRQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.53259104
• LogD (pH = 7.4): 2.2305863
• Log P: 3.5747373
• 摩尔折射率: 117.7802 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: 3.98
• LOG S: -5.53
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5