1-cyclopentyl-4-{[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}piperazine

• ChemBase编号: 613308
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: n1c(onc1COc1ccccc1)CN1CCN(CC1)C1CCCC1
• Canonical SMILES: C1CCC(C1)N1CCN(CC1)Cc1onc(n1)COc1ccccc1
• InChI: InChI=1S/C19H26N4O2/c1-2-8-17(9-3-1)24-15-18-20-19(25-21-18)14-22-10-12-23(13-11-22)16-6-4-5-7-16/h1-3,8-9,16H,4-7,10-15H2
• InChIKey: ZNFNOTAAJRFIRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-{[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}piperazine
• IUPAC传统名: 1-cyclopentyl-4-{[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}piperazine
• 别名: 1-cyclopentyl-4-{[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.098195724
• LogD (pH = 7.4): 1.879151
• Log P: 2.9957469
• 摩尔折射率: 97.5936 cm^3
• 极化性: 37.556133 Å^3
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.87
• LOG S: -1.29
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 6