ethyl 1-ethyl-4-(2-phenoxyethyl)piperidine-4-carboxylate

• ChemBase编号: 685879
• 分子式: C18H27NO3
• 平均质量: 305.41188
• 单一同位素质量: 305.19909373
• SMILES: C1(C(=O)OCC)(CCN(CC1)CC)CCOc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCOc2ccccc2)CCN(CC1)CC
• InChI: InChI=1S/C18H27NO3/c1-3-19-13-10-18(11-14-19,17(20)21-4-2)12-15-22-16-8-6-5-7-9-16/h5-9H,3-4,10-15H2,1-2H3
• InChIKey: JUBKNNVIBXURKT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.16710916
• LogD (pH = 7.4): 1.9225967
• Log P: 3.0208461
• 摩尔折射率: 87.9269 cm^3
• 极化性: 34.666256 Å^3
• 极化表面积: 38.77 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: 3.43
• LOG S: -2.44
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 5