1-(5-methyl-1,3,4-oxadiazol-2-yl)-3-[2-(methylsulfanyl)benzoyl]piperidine

• ChemBase编号: 650239
• 分子式: C16H19N3O2S
• 平均质量: 317.40596
• 单一同位素质量: 317.11979786
• SMILES: c1(oc(nn1)C)N1CC(C(=O)c2c(SC)cccc2)CCC1
• Canonical SMILES: CSc1ccccc1C(=O)C1CCCN(C1)c1nnc(o1)C
• InChI: InChI=1S/C16H19N3O2S/c1-11-17-18-16(21-11)19-9-5-6-12(10-19)15(20)13-7-3-4-8-14(13)22-2/h3-4,7-8,12H,5-6,9-10H2,1-2H3
• InChIKey: HEXJYQRQIJVQFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-methyl-1,3,4-oxadiazol-2-yl)-3-[2-(methylsulfanyl)benzoyl]piperidine
• IUPAC传统名: 1-(5-methyl-1,3,4-oxadiazol-2-yl)-3-[2-(methylsulfanyl)benzoyl]piperidine
• 别名: [1-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-3-yl][2-(methylthio)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 15.937751
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4815178
• LogD (pH = 7.4): 2.4815185
• Log P: 2.4815185
• 摩尔折射率: 90.1301 cm^3
• 极化性: 33.207237 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.93
• LOG S: -3.16
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4