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

• ChemBase编号: 338814
• 分子式: C23H32N4O3
• 平均质量: 412.52518
• 单一同位素质量: 412.2474409
• SMILES: n1c(onc1Cc1ccccc1)CN1CCC(N2CC(C(=O)OCC)CCC2)CC1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)C1CCN(CC1)Cc1onc(n1)Cc1ccccc1
• InChI: InChI=1S/C23H32N4O3/c1-2-29-23(28)19-9-6-12-27(16-19)20-10-13-26(14-11-20)17-22-24-21(25-30-22)15-18-7-4-3-5-8-18/h3-5,7-8,19-20H,2,6,9-17H2,1H3
• InChIKey: NLLMFFJKDJTPDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl}piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-{1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl}piperidine-3-carboxylate
• 别名: ethyl 1'-[(3-benzyl-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): -0.7479934
• LogD (pH = 7.4): 0.8510413
• Log P: 2.8838925
• 摩尔折射率: 117.0868 cm^3
• 极化性: 44.93479 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.42
• LOG S: -3.0
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 6