3-[4-({3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)piperazin-1-yl]propanamide

• ChemBase编号: 575273
• 分子式: C17H22FN5O2
• 平均质量: 347.3872832
• 单一同位素质量: 347.17575319
• SMILES: n1c(onc1Cc1c(F)cccc1)CN1CCN(CCC(=O)N)CC1
• Canonical SMILES: NC(=O)CCN1CCN(CC1)Cc1onc(n1)Cc1ccccc1F
• InChI: InChI=1S/C17H22FN5O2/c18-14-4-2-1-3-13(14)11-16-20-17(25-21-16)12-23-9-7-22(8-10-23)6-5-15(19)24/h1-4H,5-12H2,(H2,19,24)
• InChIKey: DTISLYJZYCGROE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-({3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)piperazin-1-yl]propanamide
• IUPAC传统名: 3-[4-({3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)piperazin-1-yl]propanamide
• 别名: 3-(4-{[3-(2-fluorobenzyl)-1,2,4-oxadiazol-5-yl]methyl}-1-piperazinyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.8324175
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1607897
• LogD (pH = 7.4): 0.5730699
• Log P: 1.10748
• 摩尔折射率: 92.7628 cm^3
• 极化性: 34.77563 Å^3
• 极化表面积: 88.49 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: 6
• 质子供体: 1
• Log P: 0.94
• LOG S: -0.14
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 7