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

• ChemBase编号: 574822
• 分子式: C22H23N3O2S
• 平均质量: 393.50192
• 单一同位素质量: 393.15109799
• SMILES: n1c(noc1CN1CC(C(=O)c2c(SC)cccc2)CCC1)c1ccccc1
• Canonical SMILES: CSc1ccccc1C(=O)C1CCCN(C1)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C22H23N3O2S/c1-28-19-12-6-5-11-18(19)21(26)17-10-7-13-25(14-17)15-20-23-22(24-27-20)16-8-3-2-4-9-16/h2-6,8-9,11-12,17H,7,10,13-15H2,1H3
• InChIKey: NISROCCTQBAWJC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.188272
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6820738
• LogD (pH = 7.4): 4.6866
• Log P: 4.7403255
• 摩尔折射率: 124.7588 cm^3
• 极化性: 43.94055 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: 4.24
• LOG S: -3.92
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5