ethyl 4-[(2-chlorophenyl)methyl]-1-{2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl}piperidine-4-carboxylate

• ChemBase编号: 829057
• 分子式: C21H26ClN3O4S
• 平均质量: 451.96684
• 单一同位素质量: 451.13325501
• SMILES: o1c(nnc1CC)SCC(=O)N1CCC(C(=O)OCC)(Cc2c(Cl)cccc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)CSc1nnc(o1)CC)Cc1ccccc1Cl
• InChI: InChI=1S/C21H26ClN3O4S/c1-3-17-23-24-20(29-17)30-14-18(26)25-11-9-21(10-12-25,19(27)28-4-2)13-15-7-5-6-8-16(15)22/h5-8H,3-4,9-14H2,1-2H3
• InChIKey: JPNULEDKWIAACZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(2-chlorophenyl)methyl]-1-{2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(2-chlorophenyl)methyl]-1-{2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl}piperidine-4-carboxylate
• 别名: ethyl 4-(2-chlorobenzyl)-1-{[(5-ethyl-1,3,4-oxadiazol-2-yl)thio]acetyl}-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 18.712603
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2120564
• LogD (pH = 7.4): 3.2120564
• Log P: 3.2120564
• 摩尔折射率: 118.0326 cm^3
• 极化性: 45.171665 Å^3
• 极化表面积: 85.53 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: 6
• 质子供体: 0
• Log P: 2.16
• LOG S: -4.1
• 极化表面积: 85.53 Å^2
• 可自由旋转的化学键: 6