ethyl 1-{2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl}-4-(2-phenylethyl)piperidine-4-carboxylate

• ChemBase编号: 687882
• 分子式: C22H28N2O3S2
• 平均质量: 432.59932
• 单一同位素质量: 432.15413477
• SMILES: c1(nc(cs1)C)SCC(=O)N1CCC(C(=O)OCC)(CC1)CCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)CSc1scc(n1)C)CCc1ccccc1
• InChI: InChI=1S/C22H28N2O3S2/c1-3-27-20(26)22(10-9-18-7-5-4-6-8-18)11-13-24(14-12-22)19(25)16-29-21-23-17(2)15-28-21/h4-8,15H,3,9-14,16H2,1-2H3
• InChIKey: MOLMIGIOVUMTSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl}-4-(2-phenylethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-{2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl}-4-(2-phenylethyl)piperidine-4-carboxylate
• 别名: ethyl 1-{[(4-methyl-1,3-thiazol-2-yl)thio]acetyl}-4-(2-phenylethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 18.760807
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.037663
• LogD (pH = 7.4): 4.0377026
• Log P: 4.037703
• 摩尔折射率: 117.6355 cm^3
• 极化性: 45.88755 Å^3
• 极化表面积: 59.5 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: 4
• 质子供体: 0
• Log P: 3.89
• LOG S: -5.57
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 7