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

• ChemBase编号: 329111
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: C1(C(=O)OCC)(CCN(Cc2ccncc2)CC1)CCOc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCOc2ccccc2)CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C22H28N2O3/c1-2-26-21(25)22(12-17-27-20-6-4-3-5-7-20)10-15-24(16-11-22)18-19-8-13-23-14-9-19/h3-9,13-14H,2,10-12,15-18H2,1H3
• InChIKey: APEBDBHIKMWDTO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.876061
• LogD (pH = 7.4): 2.6125677
• Log P: 3.1708388
• 摩尔折射率: 105.634 cm^3
• 极化性: 41.51868 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: 3.36
• LOG S: -3.21
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 7