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

• ChemBase编号: 618287
• 分子式: C17H20F2N4O2
• 平均质量: 350.3631064
• 单一同位素质量: 350.15543234
• SMILES: c1(nc(on1)CN1CC(CCc2cc(c(cc2)F)F)CCC1)C(=O)N
• Canonical SMILES: NC(=O)c1noc(n1)CN1CCCC(C1)CCc1ccc(c(c1)F)F
• InChI: InChI=1S/C17H20F2N4O2/c18-13-6-5-11(8-14(13)19)3-4-12-2-1-7-23(9-12)10-15-21-17(16(20)24)22-25-15/h5-6,8,12H,1-4,7,9-10H2,(H2,20,24)
• InChIKey: JJQYRPAVXKWPGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl}methyl)-1,2,4-oxadiazole-3-carboxamide
• IUPAC传统名: 5-({3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl}methyl)-1,2,4-oxadiazole-3-carboxamide
• 别名: 5-({3-[2-(3,4-difluorophenyl)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): 1.4358239
• LogD (pH = 7.4): 2.7201226
• Log P: 2.8358414
• 摩尔折射率: 89.6265 cm^3
• 极化性: 32.815945 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: 2.6
• LOG S: -3.98
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 6