ethyl 1-{1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl}piperidine-3-carboxylate

• ChemBase编号: 348580
• 分子式: C22H30N4O3
• 平均质量: 398.4986
• 单一同位素质量: 398.23179084
• SMILES: n1c(noc1CN1CCC(N2CC(C(=O)OCC)CCC2)CC1)c1ccccc1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)C1CCN(CC1)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C22H30N4O3/c1-2-28-22(27)18-9-6-12-26(15-18)19-10-13-25(14-11-19)16-20-23-21(24-29-20)17-7-4-3-5-8-17/h3-5,7-8,18-19H,2,6,9-16H2,1H3
• InChIKey: XWKNQGDMIUKBJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl}piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-{1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl}piperidine-3-carboxylate
• 别名: ethyl 1'-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,4'-bipiperidine-3-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.91674554
• LogD (pH = 7.4): 0.882176
• Log P: 2.921115
• 摩尔折射率: 123.1516 cm^3
• 极化性: 43.855648 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.68
• LOG S: -2.82
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 5