ethyl 1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-3-[(2E)-3-phenylprop-2-en-1-yl]piperidine-3-carboxylate

• ChemBase编号: 432406
• 分子式: C22H27N3O4
• 平均质量: 397.46748
• 单一同位素质量: 397.20015636
• SMILES: C1(CN(C(=O)Cc2nonc2C)CCC1)(C(=O)OCC)C/C=C/c1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)Cc1nonc1C)C/C=C/c1ccccc1
• InChI: InChI=1S/C22H27N3O4/c1-3-28-21(27)22(12-7-11-18-9-5-4-6-10-18)13-8-14-25(16-22)20(26)15-19-17(2)23-29-24-19/h4-7,9-11H,3,8,12-16H2,1-2H3/b11-7+
• InChIKey: RLJPSEMVAAEAGP-YRNVUSSQSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-3-[(2E)-3-phenylprop-2-en-1-yl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-3-[(2E)-3-phenylprop-2-en-1-yl]piperidine-3-carboxylate
• 别名: ethyl 1-[(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-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): 2.833492
• LogD (pH = 7.4): 2.833492
• Log P: 2.833492
• 摩尔折射率: 110.8325 cm^3
• 极化性: 41.83496 Å^3
• 极化表面积: 85.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.7
• LOG S: -3.0
• 极化表面积: 85.53 Å^2
• 可自由旋转的化学键: 6