ethyl 1-(2,2-diphenylethyl)-4-(2-methoxyethyl)piperidine-4-carboxylate

• ChemBase编号: 589168
• 分子式: C25H33NO3
• 平均质量: 395.53442
• 单一同位素质量: 395.24604392
• SMILES: C1(C(=O)OCC)(CCN(CC(c2ccccc2)c2ccccc2)CC1)CCOC
• Canonical SMILES: COCCC1(CCN(CC1)CC(c1ccccc1)c1ccccc1)C(=O)OCC
• InChI: InChI=1S/C25H33NO3/c1-3-29-24(27)25(16-19-28-2)14-17-26(18-15-25)20-23(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-13,23H,3,14-20H2,1-2H3
• InChIKey: QEWLNPBSGHCBHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(2,2-diphenylethyl)-4-(2-methoxyethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(2,2-diphenylethyl)-4-(2-methoxyethyl)piperidine-4-carboxylate
• 别名: ethyl 1-(2,2-diphenylethyl)-4-(2-methoxyethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1504788
• LogD (pH = 7.4): 2.5611086
• Log P: 4.4849243
• 摩尔折射率: 117.6038 cm^3
• 极化性: 46.055153 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.42
• LOG S: -4.18
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 7