3-benzoyl-1-({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)piperidine

• ChemBase编号: 326773
• 分子式: C22H20F3N3O2
• 平均质量: 415.4083096
• 单一同位素质量: 415.15076156
• SMILES: n1c(noc1CN1CC(C(=O)c2ccccc2)CCC1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: O=C(c1ccccc1)C1CCCN(C1)Cc1onc(n1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C22H20F3N3O2/c23-22(24,25)18-10-8-16(9-11-18)21-26-19(30-27-21)14-28-12-4-7-17(13-28)20(29)15-5-2-1-3-6-15/h1-3,5-6,8-11,17H,4,7,12-14H2
• InChIKey: BJNIYUKNFMKNOY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: 4.47
• LOG S: -4.68
• 极化表面积: 59.23 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 16.492819
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5763137
• LogD (pH = 7.4): 4.8490386
• Log P: 4.9610634
• 摩尔折射率: 117.9736 cm^3
• 极化性: 40.05303 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 6