ethyl 1-[5-(1H-imidazol-2-yl)thiophene-2-carbonyl]-3-[(2E)-3-phenylprop-2-en-1-yl]piperidine-3-carboxylate

• ChemBase编号: 779302
• 分子式: C25H27N3O3S
• 平均质量: 449.56518
• 单一同位素质量: 449.17731274
• SMILES: c1(sc(c2ncc[nH]2)cc1)C(=O)N1CC(C(=O)OCC)(C/C=C/c2ccccc2)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1ccc(s1)c1[nH]ccn1)C/C=C/c1ccccc1
• InChI: InChI=1S/C25H27N3O3S/c1-2-31-24(30)25(13-6-10-19-8-4-3-5-9-19)14-7-17-28(18-25)23(29)21-12-11-20(32-21)22-26-15-16-27-22/h3-6,8-12,15-16H,2,7,13-14,17-18H2,1H3,(H,26,27)/b10-6+
• InChIKey: OVMUZVVQKNWJIS-UXBLZVDNSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[5-(1H-imidazol-2-yl)thiophene-2-carbonyl]-3-[(2E)-3-phenylprop-2-en-1-yl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-[5-(1H-imidazol-2-yl)thiophene-2-carbonyl]-3-[(2E)-3-phenylprop-2-en-1-yl]piperidine-3-carboxylate
• 别名: ethyl 1-{[5-(1H-imidazol-2-yl)-2-thienyl]carbonyl}-3-[(2E)-3-phenyl-2-propen-1-yl]-3-piperidinecarboxylate

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 4.79
• LOG S: -4.58
• 极化表面积: 75.29 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 11.75108
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.2536535
• LogD (pH = 7.4): 4.5568995
• Log P: 4.5631485
• 摩尔折射率: 136.9214 cm^3
• 极化性: 48.64777 Å^3
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 8