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

• ChemBase编号: 608207
• 分子式: C22H27N3O3S2
• 平均质量: 445.59808
• 单一同位素质量: 445.14938374
• SMILES: s1c(nnc1C)SCC(=O)N1CC(C(=O)OCC)(C/C=C/c2ccccc2)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)CSc1nnc(s1)C)C/C=C/c1ccccc1
• InChI: InChI=1S/C22H27N3O3S2/c1-3-28-20(27)22(12-7-11-18-9-5-4-6-10-18)13-8-14-25(16-22)19(26)15-29-21-24-23-17(2)30-21/h4-7,9-11H,3,8,12-16H2,1-2H3/b11-7+
• InChIKey: RAKGMPYIMMZRJY-YRNVUSSQSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl}-3-[(2E)-3-phenylprop-2-en-1-yl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl}-3-[(2E)-3-phenylprop-2-en-1-yl]piperidine-3-carboxylate
• 别名: ethyl 1-{[(5-methyl-1,3,4-thiadiazol-2-yl)thio]acetyl}-3-[(2E)-3-phenyl-2-propen-1-yl]-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 18.747921
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4669032
• LogD (pH = 7.4): 3.4669054
• Log P: 3.4669054
• 摩尔折射率: 123.1711 cm^3
• 极化性: 46.714676 Å^3
• 极化表面积: 72.39 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: 3.72
• LOG S: -5.33
• 极化表面积: 72.39 Å^2
• 可自由旋转的化学键: 7