3-(3-methylthiophene-2-carbonyl)-1-(5-propyl-1,3,4-oxadiazol-2-yl)piperidine

• ChemBase编号: 857376
• 分子式: C16H21N3O2S
• 平均质量: 319.42184
• 单一同位素质量: 319.13544793
• SMILES: c1(oc(nn1)CCC)N1CC(C(=O)c2c(ccs2)C)CCC1
• Canonical SMILES: CCCc1nnc(o1)N1CCCC(C1)C(=O)c1sccc1C
• InChI: InChI=1S/C16H21N3O2S/c1-3-5-13-17-18-16(21-13)19-8-4-6-12(10-19)14(20)15-11(2)7-9-22-15/h7,9,12H,3-6,8,10H2,1-2H3
• InChIKey: FULCFUCNVKQTHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methylthiophene-2-carbonyl)-1-(5-propyl-1,3,4-oxadiazol-2-yl)piperidine
• IUPAC传统名: 3-(3-methylthiophene-2-carbonyl)-1-(5-propyl-1,3,4-oxadiazol-2-yl)piperidine
• 别名: (3-methyl-2-thienyl)[1-(5-propyl-1,3,4-oxadiazol-2-yl)piperidin-3-yl]methanone

理论计算性质

JChem

• Acid pKa: 15.326177
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4247081
• LogD (pH = 7.4): 3.4247086
• Log P: 3.4247086
• 摩尔折射率: 88.5302 cm^3
• 极化性: 32.461838 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.36
• LOG S: -3.54
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5