ethyl 3-(3-phenylpropyl)-1-(pyridin-4-ylmethyl)piperidine-3-carboxylate

• ChemBase编号: 409942
• 分子式: C23H30N2O2
• 平均质量: 366.4965
• 单一同位素质量: 366.23072821
• SMILES: C1(C(=O)OCC)(CN(Cc2ccncc2)CCC1)CCCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1ccncc1)CCCc1ccccc1
• InChI: InChI=1S/C23H30N2O2/c1-2-27-22(26)23(13-6-10-20-8-4-3-5-9-20)14-7-17-25(19-23)18-21-11-15-24-16-12-21/h3-5,8-9,11-12,15-16H,2,6-7,10,13-14,17-19H2,1H3
• InChIKey: SDAFDLHVLJZYSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-(3-phenylpropyl)-1-(pyridin-4-ylmethyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-(3-phenylpropyl)-1-(pyridin-4-ylmethyl)piperidine-3-carboxylate
• 别名: ethyl 3-(3-phenylpropyl)-1-(4-pyridinylmethyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.446524
• LogD (pH = 7.4): 3.1632688
• Log P: 4.4522147
• 摩尔折射率: 108.5884 cm^3
• 极化性: 42.621845 Å^3
• 极化表面积: 42.43 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: 4
• 质子供体: 0
• Log P: 4.84
• LOG S: -3.75
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 7