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

• ChemBase编号: 447606
• 分子式: C21H23N3O2S
• 平均质量: 381.49122
• 单一同位素质量: 381.15109799
• SMILES: n1c(onc1CCc1ccccc1)CN1CC(C(=O)c2sccc2)CCC1
• Canonical SMILES: O=C(c1cccs1)C1CCCN(C1)Cc1onc(n1)CCc1ccccc1
• InChI: InChI=1S/C21H23N3O2S/c25-21(18-9-5-13-27-18)17-8-4-12-24(14-17)15-20-22-19(23-26-20)11-10-16-6-2-1-3-7-16/h1-3,5-7,9,13,17H,4,8,10-12,14-15H2
• InChIKey: OEPBTSNNFYWUER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl}-3-(thiophene-2-carbonyl)piperidine
• IUPAC传统名: 1-{[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl}-3-(thiophene-2-carbonyl)piperidine
• 别名: (1-{[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl}-3-piperidinyl)(2-thienyl)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): 3.738607
• LogD (pH = 7.4): 4.3589134
• Log P: 4.376854
• 摩尔折射率: 107.426 cm^3
• 极化性: 40.564796 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: 3.71
• LOG S: -3.75
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 7