N,N-diethyl-1-({3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)piperidine-4-carboxamide

• ChemBase编号: 594899
• 分子式: C20H27FN4O2
• 平均质量: 374.4523832
• 单一同位素质量: 374.21180434
• SMILES: n1c(onc1Cc1c(F)cccc1)CN1CCC(C(=O)N(CC)CC)CC1
• Canonical SMILES: CCN(C(=O)C1CCN(CC1)Cc1onc(n1)Cc1ccccc1F)CC
• InChI: InChI=1S/C20H27FN4O2/c1-3-25(4-2)20(26)15-9-11-24(12-10-15)14-19-22-18(23-27-19)13-16-7-5-6-8-17(16)21/h5-8,15H,3-4,9-14H2,1-2H3
• InChIKey: AYWYMWZGDHRGLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-({3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)piperidine-4-carboxamide
• IUPAC传统名: N,N-diethyl-1-({3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)piperidine-4-carboxamide
• 别名: N,N-diethyl-1-{[3-(2-fluorobenzyl)-1,2,4-oxadiazol-5-yl]methyl}-4-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5250446
• LogD (pH = 7.4): 2.706812
• Log P: 2.7939217
• 摩尔折射率: 103.6012 cm^3
• 极化性: 38.74286 Å^3
• 极化表面积: 62.47 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: 5
• 质子供体: 0
• Log P: 1.43
• LOG S: -2.26
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5