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

• ChemBase编号: 323605
• 分子式: C22H29N3O4S
• 平均质量: 431.54836
• 单一同位素质量: 431.18787742
• SMILES: C1(CN(C(=O)CSc2oc(nn2)CC)CCC1)(C(=O)OCC)Cc1c(C)cccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)CSc1nnc(o1)CC)Cc1ccccc1C
• InChI: InChI=1S/C22H29N3O4S/c1-4-18-23-24-21(29-18)30-14-19(26)25-12-8-11-22(15-25,20(27)28-5-2)13-17-10-7-6-9-16(17)3/h6-7,9-10H,4-5,8,11-15H2,1-3H3
• InChIKey: SSDYNEIMCUYPSF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.702194
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2773407
• LogD (pH = 7.4): 3.2773407
• Log P: 3.2773407
• 摩尔折射率: 118.115 cm^3
• 极化性: 45.021374 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: 3.06
• LOG S: -4.23
• 极化表面积: 85.53 Å^2
• 可自由旋转的化学键: 6