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

• ChemBase编号: 832649
• 分子式: C18H23FN4O2
• 平均质量: 346.3992232
• 单一同位素质量: 346.18050422
• SMILES: c1(nc(no1)CN1CC(CCc2c(F)cccc2)CCC1)C(=O)NC
• Canonical SMILES: CNC(=O)c1onc(n1)CN1CCCC(C1)CCc1ccccc1F
• InChI: InChI=1S/C18H23FN4O2/c1-20-17(24)18-21-16(22-25-18)12-23-10-4-5-13(11-23)8-9-14-6-2-3-7-15(14)19/h2-3,6-7,13H,4-5,8-12H2,1H3,(H,20,24)
• InChIKey: ZBGYWVJWVDGGIM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.611405
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2270358
• LogD (pH = 7.4): 2.9031703
• Log P: 2.9244578
• 摩尔折射率: 94.3068 cm^3
• 极化性: 34.88846 Å^3
• 极化表面积: 71.26 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: 2.98
• LOG S: -4.27
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6