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

• ChemBase编号: 849107
• 分子式: C22H28N2O4S2
• 平均质量: 448.59872
• 单一同位素质量: 448.14904939
• SMILES: c1(nc(cs1)C)SCC(=O)N1CCC(C(=O)OCC)(Cc2ccc(cc2)OC)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)CSc1scc(n1)C)Cc1ccc(cc1)OC
• InChI: InChI=1S/C22H28N2O4S2/c1-4-28-20(26)22(13-17-5-7-18(27-3)8-6-17)9-11-24(12-10-22)19(25)15-30-21-23-16(2)14-29-21/h5-8,14H,4,9-13,15H2,1-3H3
• InChIKey: KSBMGJRHAMSJSI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.760803
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4354231
• LogD (pH = 7.4): 3.4354627
• Log P: 3.4354632
• 摩尔折射率: 119.4977 cm^3
• 极化性: 46.583683 Å^3
• 极化表面积: 68.73 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: 3.43
• LOG S: -3.87
• 极化表面积: 68.73 Å^2
• 可自由旋转的化学键: 6