ethyl 3-(2-phenoxyethyl)-1-(pyridin-2-ylmethyl)piperidine-3-carboxylate

• ChemBase编号: 535399
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: C1(C(=O)OCC)(CN(Cc2ncccc2)CCC1)CCOc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1ccccn1)CCOc1ccccc1
• InChI: InChI=1S/C22H28N2O3/c1-2-26-21(25)22(13-16-27-20-10-4-3-5-11-20)12-8-15-24(18-22)17-19-9-6-7-14-23-19/h3-7,9-11,14H,2,8,12-13,15-18H2,1H3
• InChIKey: RPCRSNRTYQYFMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3007336
• LogD (pH = 7.4): 2.982059
• Log P: 3.4082181
• 摩尔折射率: 104.9578 cm^3
• 极化性: 41.519787 Å^3
• 极化表面积: 51.66 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: 4.15
• LOG S: -3.33
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 7