ethyl 1-cyclobutyl-3-(2-phenoxyethyl)piperidine-3-carboxylate

• ChemBase编号: 622036
• 分子式: C20H29NO3
• 平均质量: 331.44916
• 单一同位素质量: 331.21474379
• SMILES: C1(C(=O)OCC)(CN(C2CCC2)CCC1)CCOc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C1CCC1)CCOc1ccccc1
• InChI: InChI=1S/C20H29NO3/c1-2-23-19(22)20(13-15-24-18-10-4-3-5-11-18)12-7-14-21(16-20)17-8-6-9-17/h3-5,10-11,17H,2,6-9,12-16H2,1H3
• InChIKey: QECVCAQIXFMHAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-cyclobutyl-3-(2-phenoxyethyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-cyclobutyl-3-(2-phenoxyethyl)piperidine-3-carboxylate
• 别名: ethyl 1-cyclobutyl-3-(2-phenoxyethyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.3803712
• LogD (pH = 7.4): 1.7584447
• Log P: 3.7300787
• 摩尔折射率: 94.8365 cm^3
• 极化性: 37.621223 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: 4.6
• LOG S: -3.26
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 6