1-(5-{3-[2-(methylsulfanyl)benzoyl]piperidine-1-carbonyl}thiophen-2-yl)ethan-1-one

• ChemBase编号: 863683
• 分子式: C20H21NO3S2
• 平均质量: 387.51564
• 单一同位素质量: 387.09628554
• SMILES: c1(sc(cc1)C(=O)C)C(=O)N1CC(C(=O)c2c(SC)cccc2)CCC1
• Canonical SMILES: CSc1ccccc1C(=O)C1CCCN(C1)C(=O)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C20H21NO3S2/c1-13(22)16-9-10-18(26-16)20(24)21-11-5-6-14(12-21)19(23)15-7-3-4-8-17(15)25-2/h3-4,7-10,14H,5-6,11-12H2,1-2H3
• InChIKey: JPDFKCZGHOPJKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-{3-[2-(methylsulfanyl)benzoyl]piperidine-1-carbonyl}thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-(5-{3-[2-(methylsulfanyl)benzoyl]piperidine-1-carbonyl}thiophen-2-yl)ethanone
• 别名: 1-[5-({3-[2-(methylthio)benzoyl]-1-piperidinyl}carbonyl)-2-thienyl]ethanone

理论计算性质

JChem

• Acid pKa: 14.669727
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4856808
• LogD (pH = 7.4): 3.4856808
• Log P: 3.4856808
• 摩尔折射率: 106.8105 cm^3
• 极化性: 40.45165 Å^3
• 极化表面积: 54.45 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: 3
• 质子供体: 0
• Log P: 3.05
• LOG S: -4.41
• 极化表面积: 54.45 Å^2
• 可自由旋转的化学键: 4