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

• ChemBase编号: 863087
• 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(Cc2cnccc2)CCC1)CCOc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1cccnc1)CCOc1ccccc1
• InChI: InChI=1S/C22H28N2O3/c1-2-26-21(25)22(12-15-27-20-9-4-3-5-10-20)11-7-14-24(18-22)17-19-8-6-13-23-16-19/h3-6,8-10,13,16H,2,7,11-12,14-15,17-18H2,1H3
• InChIKey: DYMWHAXFLNITRV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.53672564
• LogD (pH = 7.4): 2.3023684
• Log P: 3.3267462
• 摩尔折射率: 105.48 cm^3
• 极化性: 41.51894 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: -3.18
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 7