ethyl 4-(2-phenoxyethyl)-1-[1-(pyridin-3-yl)propan-2-yl]piperidine-4-carboxylate

• ChemBase编号: 843787
• 分子式: C24H32N2O3
• 平均质量: 396.52248
• 单一同位素质量: 396.24129289
• SMILES: N1(C(Cc2cnccc2)C)CCC(C(=O)OCC)(CC1)CCOc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCOc2ccccc2)CCN(CC1)C(Cc1cccnc1)C
• InChI: InChI=1S/C24H32N2O3/c1-3-28-23(27)24(13-17-29-22-9-5-4-6-10-22)11-15-26(16-12-24)20(2)18-21-8-7-14-25-19-21/h4-10,14,19-20H,3,11-13,15-18H2,1-2H3
• InChIKey: DHMZKLLRYASWTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(2-phenoxyethyl)-1-[1-(pyridin-3-yl)propan-2-yl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-(2-phenoxyethyl)-1-[1-(pyridin-3-yl)propan-2-yl]piperidine-4-carboxylate
• 别名: ethyl 1-[1-methyl-2-(3-pyridinyl)ethyl]-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): 0.9971497
• LogD (pH = 7.4): 2.764883
• Log P: 3.876075
• 摩尔折射率: 114.8078 cm^3
• 极化性: 45.13058 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.81
• LOG S: -3.24
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 8