1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-3-[4-(methylsulfanyl)benzoyl]piperidine

• ChemBase编号: 528357
• 分子式: C17H19N3O3S
• 平均质量: 345.41606
• 单一同位素质量: 345.11471248
• SMILES: c1(C(=O)N2CC(C(=O)c3ccc(SC)cc3)CCC2)nonc1C
• Canonical SMILES: CSc1ccc(cc1)C(=O)C1CCCN(C1)C(=O)c1nonc1C
• InChI: InChI=1S/C17H19N3O3S/c1-11-15(19-23-18-11)17(22)20-9-3-4-13(10-20)16(21)12-5-7-14(24-2)8-6-12/h5-8,13H,3-4,9-10H2,1-2H3
• InChIKey: BOLHEDNHYBCNRW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.390219
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9887784
• LogD (pH = 7.4): 1.9887784
• Log P: 1.9887784
• 摩尔折射率: 94.3238 cm^3
• 极化性: 34.94678 Å^3
• 极化表面积: 76.3 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: 5
• 质子供体: 0
• Log P: 2.88
• LOG S: -3.14
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 3