ethyl 1-[(6-methylpyridin-2-yl)methyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate

• ChemBase编号: 649499
• 分子式: C23H30N2O3
• 平均质量: 382.4959
• 单一同位素质量: 382.22564283
• SMILES: C1(C(=O)OCC)(CCN(Cc2nc(ccc2)C)CC1)CCOc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCOc2ccccc2)CCN(CC1)Cc1cccc(n1)C
• InChI: InChI=1S/C23H30N2O3/c1-3-27-22(26)23(14-17-28-21-10-5-4-6-11-21)12-15-25(16-13-23)18-20-9-7-8-19(2)24-20/h4-11H,3,12-18H2,1-2H3
• InChIKey: ZXHIWZQEVKKWMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(6-methylpyridin-2-yl)methyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[(6-methylpyridin-2-yl)methyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate
• 别名: ethyl 1-[(6-methyl-2-pyridinyl)methyl]-4-(2-phenoxyethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7951834
• LogD (pH = 7.4): 3.212932
• Log P: 3.3836808
• 摩尔折射率: 109.7033 cm^3
• 极化性: 43.28571 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: 3.86
• LOG S: -3.73
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 7