3-[2-(methylsulfanyl)benzoyl]-1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidine

• ChemBase编号: 474470
• 分子式: C22H25NO2S2
• 平均质量: 399.5694
• 单一同位素质量: 399.13267105
• SMILES: c1(C(=O)N2CC(C(=O)c3c(SC)cccc3)CCC2)scc2c1CCCC2
• Canonical SMILES: CSc1ccccc1C(=O)C1CCCN(C1)C(=O)c1scc2c1CCCC2
• InChI: InChI=1S/C22H25NO2S2/c1-26-19-11-5-4-10-18(19)20(24)15-8-6-12-23(13-15)22(25)21-17-9-3-2-7-16(17)14-27-21/h4-5,10-11,14-15H,2-3,6-9,12-13H2,1H3
• InChIKey: GWPSIWGAJCURGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(methylsulfanyl)benzoyl]-1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidine
• IUPAC传统名: 3-[2-(methylsulfanyl)benzoyl]-1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidine
• 别名: [2-(methylthio)phenyl][1-(4,5,6,7-tetrahydro-2-benzothien-1-ylcarbonyl)-3-piperidinyl]methanone

理论计算性质

JChem

• Acid pKa: 16.085205
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.247848
• LogD (pH = 7.4): 5.247848
• Log P: 5.247848
• 摩尔折射率: 114.1058 cm^3
• 极化性: 43.153023 Å^3
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.97
• LOG S: -5.46
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 3