ethyl 3-benzyl-1-(pyridin-3-ylmethyl)piperidine-3-carboxylate

• ChemBase编号: 389010
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: C1(C(=O)OCC)(CN(Cc2cnccc2)CCC1)Cc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1cccnc1)Cc1ccccc1
• InChI: InChI=1S/C21H26N2O2/c1-2-25-20(24)21(14-18-8-4-3-5-9-18)11-7-13-23(17-21)16-19-10-6-12-22-15-19/h3-6,8-10,12,15H,2,7,11,13-14,16-17H2,1H3
• InChIKey: CUZYGVILJLAUID-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5844017
• LogD (pH = 7.4): 2.3082268
• Log P: 3.5630772
• 摩尔折射率: 99.3864 cm^3
• 极化性: 39.009678 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.94
• LOG S: -2.27
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5