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

• ChemBase编号: 361341
• 分子式: C20H20FN3O2S
• 平均质量: 385.4551032
• 单一同位素质量: 385.12602612
• SMILES: n1c(onc1Cc1c(F)cccc1)CN1CC(C(=O)c2sccc2)CCC1
• Canonical SMILES: O=C(c1cccs1)C1CCCN(C1)Cc1onc(n1)Cc1ccccc1F
• InChI: InChI=1S/C20H20FN3O2S/c21-16-7-2-1-5-14(16)11-18-22-19(26-23-18)13-24-9-3-6-15(12-24)20(25)17-8-4-10-27-17/h1-2,4-5,7-8,10,15H,3,6,9,11-13H2
• InChIKey: QFCQJZIAPVGJBT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.350856
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4894383
• LogD (pH = 7.4): 4.0868793
• Log P: 4.1035852
• 摩尔折射率: 103.0414 cm^3
• 极化性: 38.504833 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 6

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.47
• LOG S: -3.46
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 6