ethyl 1-[1-(4-fluorophenyl)piperidin-4-yl]-4-(2-methoxyethyl)piperidine-4-carboxylate

• ChemBase编号: 536371
• 分子式: C22H33FN2O3
• 平均质量: 392.5074232
• 单一同位素质量: 392.24752115
• SMILES: N1(c2ccc(cc2)F)CCC(N2CCC(C(=O)OCC)(CC2)CCOC)CC1
• Canonical SMILES: COCCC1(CCN(CC1)C1CCN(CC1)c1ccc(cc1)F)C(=O)OCC
• InChI: InChI=1S/C22H33FN2O3/c1-3-28-21(26)22(12-17-27-2)10-15-25(16-11-22)20-8-13-24(14-9-20)19-6-4-18(23)5-7-19/h4-7,20H,3,8-17H2,1-2H3
• InChIKey: QKIYXCAFWCJUMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.13002563
• LogD (pH = 7.4): 1.4990891
• Log P: 3.0336413
• 摩尔折射率: 109.8356 cm^3
• 极化性: 42.125057 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 3.29
• LOG S: -3.83
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5