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

• ChemBase编号: 646261
• 分子式: C22H20F3N3O2
• 平均质量: 415.4083096
• 单一同位素质量: 415.15076156
• SMILES: n1c(noc1CN1CC(C(=O)c2cc(C(F)(F)F)ccc2)CCC1)c1ccccc1
• Canonical SMILES: O=C(c1cccc(c1)C(F)(F)F)C1CCCN(C1)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C22H20F3N3O2/c23-22(24,25)18-10-4-8-16(12-18)20(29)17-9-5-11-28(13-17)14-19-26-21(27-30-19)15-6-2-1-3-7-15/h1-4,6-8,10,12,17H,5,9,11,13-14H2
• InChIKey: VUCOWYYBTMWWBS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.357159
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6648312
• LogD (pH = 7.4): 4.868541
• Log P: 4.9610634
• 摩尔折射率: 117.9736 cm^3
• 极化性: 40.052795 Å^3
• 极化表面积: 59.23 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: 0
• Log P: 4.6
• LOG S: -4.68
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5