5-({3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl}methyl)-1,2,4-oxadiazole-3-carboxamide

• ChemBase编号: 329469
• 分子式: C17H21FN4O2
• 平均质量: 332.3726432
• 单一同位素质量: 332.16485415
• SMILES: c1(nc(on1)CN1CC(CCc2c(F)cccc2)CCC1)C(=O)N
• Canonical SMILES: Fc1ccccc1CCC1CCCN(C1)Cc1onc(n1)C(=O)N
• InChI: InChI=1S/C17H21FN4O2/c18-14-6-2-1-5-13(14)8-7-12-4-3-9-22(10-12)11-15-20-17(16(19)23)21-24-15/h1-2,5-6,12H,3-4,7-11H2,(H2,19,23)
• InChIKey: AKCLYLJFNLIEER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl}methyl)-1,2,4-oxadiazole-3-carboxamide
• IUPAC传统名: 5-({3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl}methyl)-1,2,4-oxadiazole-3-carboxamide
• 别名: 5-({3-[2-(2-fluorophenyl)ethyl]-1-piperidinyl}methyl)-1,2,4-oxadiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.183404
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3418852
• LogD (pH = 7.4): 2.5855465
• Log P: 2.688871
• 摩尔折射率: 89.4101 cm^3
• 极化性: 33.058193 Å^3
• 极化表面积: 85.25 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: 5
• 质子供体: 1
• Log P: 2.64
• LOG S: -3.88
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 6