1-(4-{3-[2-(methylsulfanyl)benzoyl]piperidine-1-carbonyl}thiophen-2-yl)ethan-1-one

• ChemBase编号: 543689
• 分子式: C20H21NO3S2
• 平均质量: 387.51564
• 单一同位素质量: 387.09628554
• SMILES: c1(C(=O)N2CC(C(=O)c3c(SC)cccc3)CCC2)cc(sc1)C(=O)C
• Canonical SMILES: CSc1ccccc1C(=O)C1CCCN(C1)C(=O)c1csc(c1)C(=O)C
• InChI: InChI=1S/C20H21NO3S2/c1-13(22)18-10-15(12-26-18)20(24)21-9-5-6-14(11-21)19(23)16-7-3-4-8-17(16)25-2/h3-4,7-8,10,12,14H,5-6,9,11H2,1-2H3
• InChIKey: GCJJPSPJWBULCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{3-[2-(methylsulfanyl)benzoyl]piperidine-1-carbonyl}thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-(4-{3-[2-(methylsulfanyl)benzoyl]piperidine-1-carbonyl}thiophen-2-yl)ethanone
• 别名: 1-[4-({3-[2-(methylthio)benzoyl]-1-piperidinyl}carbonyl)-2-thienyl]ethanone

理论计算性质

JChem

• Acid pKa: 14.743326
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3532414
• LogD (pH = 7.4): 3.3532414
• Log P: 3.3532414
• 摩尔折射率: 107.0264 cm^3
• 极化性: 40.44608 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: -4.42
• 极化表面积: 54.45 Å^2
• 可自由旋转的化学键: 4