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

• ChemBase编号: 838332
• 分子式: C14H21NO3S2
• 平均质量: 315.45144
• 单一同位素质量: 315.09628554
• SMILES: S(=O)(=O)(CC1CN(Cc2cc(sc2)C(=O)C)CCC1)C
• Canonical SMILES: CC(=O)c1scc(c1)CN1CCCC(C1)CS(=O)(=O)C
• InChI: InChI=1S/C14H21NO3S2/c1-11(16)14-6-13(9-19-14)8-15-5-3-4-12(7-15)10-20(2,17)18/h6,9,12H,3-5,7-8,10H2,1-2H3
• InChIKey: RALBJLWODSCZQW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.913761
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.11839733
• LogD (pH = 7.4): 0.5651103
• Log P: 0.5751831
• 摩尔折射率: 82.5256 cm^3
• 极化性: 32.465923 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: 4
• 质子供体: 0
• Log P: 0.18
• LOG S: -0.65
• 极化表面积: 54.45 Å^2
• 可自由旋转的化学键: 5