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

• ChemBase编号: 736325
• 分子式: C23H34N2O5
• 平均质量: 418.52646
• 单一同位素质量: 418.2467722
• SMILES: N1(C(=O)CCN2OCCCC2)CCC(C(=O)OCC)(CC1)CCOc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCOc2ccccc2)CCN(CC1)C(=O)CCN1CCCCO1
• InChI: InChI=1S/C23H34N2O5/c1-2-28-22(27)23(13-19-29-20-8-4-3-5-9-20)11-16-24(17-12-23)21(26)10-15-25-14-6-7-18-30-25/h3-5,8-9H,2,6-7,10-19H2,1H3
• InChIKey: NRUDNVKYXHUMKY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0376832
• LogD (pH = 7.4): 2.0382984
• Log P: 2.0383062
• 摩尔折射率: 114.0711 cm^3
• 极化性: 45.061287 Å^3
• 极化表面积: 68.31 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: 3.12
• LOG S: -2.27
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 8