ethyl 1-[3-(1,2-oxazinan-2-yl)propanoyl]-3-[(2E)-3-phenylprop-2-en-1-yl]piperidine-3-carboxylate

• ChemBase编号: 633452
• 分子式: C24H34N2O4
• 平均质量: 414.53776
• 单一同位素质量: 414.25185758
• SMILES: C1(CN(C(=O)CCN2OCCCC2)CCC1)(C(=O)OCC)C/C=C/c1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)CCN1CCCCO1)C/C=C/c1ccccc1
• InChI: InChI=1S/C24H34N2O4/c1-2-29-23(28)24(14-8-12-21-10-4-3-5-11-21)15-9-16-25(20-24)22(27)13-18-26-17-6-7-19-30-26/h3-5,8,10-12H,2,6-7,9,13-20H2,1H3/b12-8+
• InChIKey: MINQBZIVXXDZCC-XYOKQWHBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0398371
• LogD (pH = 7.4): 3.0404525
• Log P: 3.0404603
• 摩尔折射率: 118.1421 cm^3
• 极化性: 46.04319 Å^3
• 极化表面积: 59.08 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: 4
• 质子供体: 0
• Log P: 4.68
• LOG S: -2.86
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 7