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

• ChemBase编号: 663463
• 分子式: C24H30N2O4
• 平均质量: 410.506
• 单一同位素质量: 410.22055745
• SMILES: N1(C(=O)CCc2cnccc2)CCC(C(=O)OCC)(CC1)CCOc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCOc2ccccc2)CCN(CC1)C(=O)CCc1cccnc1
• InChI: InChI=1S/C24H30N2O4/c1-2-29-23(28)24(14-18-30-21-8-4-3-5-9-21)12-16-26(17-13-24)22(27)11-10-20-7-6-15-25-19-20/h3-9,15,19H,2,10-14,16-18H2,1H3
• InChIKey: ZPEPAUXUKMULHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(2-phenoxyethyl)-1-[3-(pyridin-3-yl)propanoyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-(2-phenoxyethyl)-1-[3-(pyridin-3-yl)propanoyl]piperidine-4-carboxylate
• 别名: ethyl 4-(2-phenoxyethyl)-1-[3-(3-pyridinyl)propanoyl]-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8602567
• LogD (pH = 7.4): 2.9508462
• Log P: 2.9521685
• 摩尔折射率: 114.6155 cm^3
• 极化性: 44.8859 Å^3
• 极化表面积: 68.73 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: 2.27
• LOG S: -3.99
• 极化表面积: 68.73 Å^2
• 可自由旋转的化学键: 8