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

• ChemBase编号: 685244
• 分子式: C23H34N2O5
• 平均质量: 418.52646
• 单一同位素质量: 418.2467722
• SMILES: C1(CN(C(=O)CCN2OCCCC2)CCC1)(C(=O)OCC)CCOc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)CCN1CCCCO1)CCOc1ccccc1
• InChI: InChI=1S/C23H34N2O5/c1-2-28-22(27)23(13-18-29-20-9-4-3-5-10-20)12-8-14-24(19-23)21(26)11-16-25-15-6-7-17-30-25/h3-5,9-10H,2,6-8,11-19H2,1H3
• InChIKey: NKECOIJENCWZLQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1935906
• LogD (pH = 7.4): 2.1942058
• Log P: 2.1942136
• 摩尔折射率: 113.9171 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: 4.28
• LOG S: -2.43
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 8