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

• ChemBase编号: 363283
• 分子式: C21H20F3N3O2S
• 平均质量: 435.4626096
• 单一同位素质量: 435.12283256
• SMILES: n1c(onc1Cc1cc(C(F)(F)F)ccc1)CN1CC(C(=O)c2sccc2)CCC1
• Canonical SMILES: O=C(c1cccs1)C1CCCN(C1)Cc1onc(n1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H20F3N3O2S/c22-21(23,24)16-6-1-4-14(10-16)11-18-25-19(29-26-18)13-27-8-2-5-15(12-27)20(28)17-7-3-9-30-17/h1,3-4,6-7,9-10,15H,2,5,8,11-13H2
• InChIKey: PQAIPZRANIBNBR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.350856
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.194518
• LogD (pH = 7.4): 4.816883
• Log P: 4.8349385
• 摩尔折射率: 108.7987 cm^3
• 极化性: 39.93521 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.21
• LOG S: -4.73
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 6