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

• ChemBase编号: 463185
• 分子式: C18H21NO2S2
• 平均质量: 347.49484
• 单一同位素质量: 347.10137092
• SMILES: c1(C(=O)C2CN(Cc3cc(sc3)C(=O)C)CCC2)c(ccs1)C
• Canonical SMILES: CC(=O)c1scc(c1)CN1CCCC(C1)C(=O)c1sccc1C
• InChI: InChI=1S/C18H21NO2S2/c1-12-5-7-22-18(12)17(21)15-4-3-6-19(10-15)9-14-8-16(13(2)20)23-11-14/h5,7-8,11,15H,3-4,6,9-10H2,1-2H3
• InChIKey: MZTHSTWAILSSCV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.828681
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7219374
• LogD (pH = 7.4): 3.7390714
• Log P: 3.7947314
• 摩尔折射率: 95.8695 cm^3
• 极化性: 36.500145 Å^3
• 极化表面积: 37.38 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: 3.62
• LOG S: -3.14
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 5