N-{[1-({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)piperidin-3-yl]methyl}acetamide

• ChemBase编号: 405474
• 分子式: C18H21F3N4O2
• 平均质量: 382.3801496
• 单一同位素质量: 382.16166059
• SMILES: n1c(noc1CN1CC(CNC(=O)C)CCC1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: CC(=O)NCC1CCCN(C1)Cc1onc(n1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C18H21F3N4O2/c1-12(26)22-9-13-3-2-8-25(10-13)11-16-23-17(24-27-16)14-4-6-15(7-5-14)18(19,20)21/h4-7,13H,2-3,8-11H2,1H3,(H,22,26)
• InChIKey: BXMQYKOFEAFZLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)piperidin-3-yl]methyl}acetamide
• IUPAC传统名: N-{[1-({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)piperidin-3-yl]methyl}acetamide
• 别名: N-{[1-({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)-3-piperidinyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.365242
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.87667704
• LogD (pH = 7.4): 2.4414198
• Log P: 2.7109218
• 摩尔折射率: 105.4734 cm^3
• 极化性: 35.403194 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: 1.73
• LOG S: -3.52
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5