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

• ChemBase编号: 820018
• 分子式: C14H19NO2S2
• 平均质量: 297.43616
• 单一同位素质量: 297.08572085
• SMILES: c1(C(=O)N2CC(CSC)CCC2)cc(sc1)C(=O)C
• Canonical SMILES: CSCC1CCCN(C1)C(=O)c1csc(c1)C(=O)C
• InChI: InChI=1S/C14H19NO2S2/c1-10(16)13-6-12(9-19-13)14(17)15-5-3-4-11(7-15)8-18-2/h6,9,11H,3-5,7-8H2,1-2H3
• InChIKey: WEPKDNOVWWLXCG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.763551
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.2003627
• LogD (pH = 7.4): 2.2003627
• Log P: 2.200363
• 摩尔折射率: 81.3456 cm^3
• 极化性: 30.821102 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: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.54
• LOG S: -2.68
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 4