ethyl 1-(dimethyl-1,3-thiazole-5-carbonyl)-3-[(2E)-3-phenylprop-2-en-1-yl]piperidine-3-carboxylate

• ChemBase编号: 520657
• 分子式: C23H28N2O3S
• 平均质量: 412.54502
• 单一同位素质量: 412.18206377
• SMILES: c1(C(=O)N2CC(C(=O)OCC)(C/C=C/c3ccccc3)CCC2)c(nc(s1)C)C
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1sc(nc1C)C)C/C=C/c1ccccc1
• InChI: InChI=1S/C23H28N2O3S/c1-4-28-22(27)23(13-8-12-19-10-6-5-7-11-19)14-9-15-25(16-23)21(26)20-17(2)24-18(3)29-20/h5-8,10-12H,4,9,13-16H2,1-3H3/b12-8+
• InChIKey: LOJKKGCPJKUZRY-XYOKQWHBSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(dimethyl-1,3-thiazole-5-carbonyl)-3-[(2E)-3-phenylprop-2-en-1-yl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-(dimethyl-1,3-thiazole-5-carbonyl)-3-[(2E)-3-phenylprop-2-en-1-yl]piperidine-3-carboxylate
• 别名: ethyl 1-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]-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): 3.7928386
• LogD (pH = 7.4): 3.792927
• Log P: 3.792928
• 摩尔折射率: 116.2157 cm^3
• 极化性: 44.19808 Å^3
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.59
• LOG S: -3.62
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 5