3-({3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}methyl)-1,2,4-oxadiazole-5-carboxamide

• ChemBase编号: 313847
• 分子式: C17H20F2N4O2
• 平均质量: 350.3631064
• 单一同位素质量: 350.15543234
• SMILES: c1(nc(no1)CN1CC(CCc2c(F)cccc2F)CCC1)C(=O)N
• Canonical SMILES: Fc1cccc(c1CCC1CCCN(C1)Cc1noc(n1)C(=O)N)F
• InChI: InChI=1S/C17H20F2N4O2/c18-13-4-1-5-14(19)12(13)7-6-11-3-2-8-23(9-11)10-15-21-17(16(20)24)25-22-15/h1,4-5,11H,2-3,6-10H2,(H2,20,24)
• InChIKey: UHGGVTHCJZHEND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}methyl)-1,2,4-oxadiazole-5-carboxamide
• IUPAC传统名: 3-({3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}methyl)-1,2,4-oxadiazole-5-carboxamide
• 别名: 3-({3-[2-(2,6-difluorophenyl)ethyl]-1-piperidinyl}methyl)-1,2,4-oxadiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.143176
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.242689
• LogD (pH = 7.4): 2.8201082
• Log P: 2.8358414
• 摩尔折射率: 89.6265 cm^3
• 极化性: 32.82121 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: 2.73
• LOG S: -4.09
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 6