ethyl 1-[(1-ethyl-1H-imidazol-2-yl)methyl]-3-[(2E)-3-phenylprop-2-en-1-yl]piperidine-3-carboxylate

• ChemBase编号: 630379
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: C1(C(=O)OCC)(CN(Cc2n(ccn2)CC)CCC1)C/C=C/c1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1nccn1CC)C/C=C/c1ccccc1
• InChI: InChI=1S/C23H31N3O2/c1-3-26-17-15-24-21(26)18-25-16-9-14-23(19-25,22(27)28-4-2)13-8-12-20-10-6-5-7-11-20/h5-8,10-12,15,17H,3-4,9,13-14,16,18-19H2,1-2H3/b12-8+
• InChIKey: WWYODLPRDUCBEI-XYOKQWHBSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(1-ethyl-1H-imidazol-2-yl)methyl]-3-[(2E)-3-phenylprop-2-en-1-yl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-[(1-ethylimidazol-2-yl)methyl]-3-[(2E)-3-phenylprop-2-en-1-yl]piperidine-3-carboxylate
• 别名: ethyl 1-[(1-ethyl-1H-imidazol-2-yl)methyl]-3-[(2E)-3-phenyl-2-propen-1-yl]-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0065277
• LogD (pH = 7.4): 3.5574117
• Log P: 3.9258459
• 摩尔折射率: 113.789 cm^3
• 极化性: 43.839172 Å^3
• 极化表面积: 47.36 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: 5
• 质子供体: 0
• Log P: 4.41
• LOG S: -4.02
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6