4-{[5-(2,5-dihydro-1H-pyrrol-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1-propylpiperidine

• ChemBase编号: 600767
• 分子式: C15H24N4O
• 平均质量: 276.37726
• 单一同位素质量: 276.19501141
• SMILES: n1c(onc1CC1CCN(CC1)CCC)C1NCC=C1
• Canonical SMILES: CCCN1CCC(CC1)Cc1noc(n1)C1C=CCN1
• InChI: InChI=1S/C15H24N4O/c1-2-8-19-9-5-12(6-10-19)11-14-17-15(20-18-14)13-4-3-7-16-13/h3-4,12-13,16H,2,5-11H2,1H3
• InChIKey: OLZGAXOYPQDNSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[5-(2,5-dihydro-1H-pyrrol-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1-propylpiperidine
• IUPAC传统名: 4-{[5-(2,5-dihydro-1H-pyrrol-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1-propylpiperidine
• 别名: 4-{[5-(2,5-dihydro-1H-pyrrol-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1-propylpiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.2972639
• LogD (pH = 7.4): -0.28580087
• Log P: 1.9979603
• 摩尔折射率: 81.5424 cm^3
• 极化性: 30.648338 Å^3
• 极化表面积: 54.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.15
• LOG S: -2.04
• 极化表面积: 54.19 Å^2
• 可自由旋转的化学键: 5