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

• ChemBase编号: 839229
• 分子式: C17H19F3N4O2
• 平均质量: 368.3535696
• 单一同位素质量: 368.14601053
• SMILES: n1c(onc1Cc1cc(C(F)(F)F)ccc1)CN1CC(C(=O)N)CCC1
• Canonical SMILES: NC(=O)C1CCCN(C1)Cc1onc(n1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H19F3N4O2/c18-17(19,20)13-5-1-3-11(7-13)8-14-22-15(26-23-14)10-24-6-2-4-12(9-24)16(21)25/h1,3,5,7,12H,2,4,6,8-10H2,(H2,21,25)
• InChIKey: LUTSLXATXXARQE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.365301
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9010603
• LogD (pH = 7.4): 2.3266392
• Log P: 2.5004725
• 摩尔折射率: 89.9139 cm^3
• 极化性: 32.88404 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: 1.72
• LOG S: -2.53
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 5