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

• ChemBase编号: 356553
• 分子式: C16H21N3O2S
• 平均质量: 319.42184
• 单一同位素质量: 319.13544793
• SMILES: n1c(onc1CCC)CN1CC(C(=O)c2sccc2)CCC1
• Canonical SMILES: CCCc1noc(n1)CN1CCCC(C1)C(=O)c1cccs1
• InChI: InChI=1S/C16H21N3O2S/c1-2-5-14-17-15(21-18-14)11-19-8-3-6-12(10-19)16(20)13-7-4-9-22-13/h4,7,9,12H,2-3,5-6,8,10-11H2,1H3
• InChIKey: XMOFRPSDEIGPSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-3-(thiophene-2-carbonyl)piperidine
• IUPAC传统名: 1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-3-(thiophene-2-carbonyl)piperidine
• 别名: {1-[(3-propyl-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): 2.5811489
• LogD (pH = 7.4): 3.2017493
• Log P: 3.2197065
• 摩尔折射率: 87.331 cm^3
• 极化性: 32.915905 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: 2.82
• LOG S: -2.2
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4