3-(3-methylthiophene-2-carbonyl)-1-phenylmethanesulfonylpiperidine

• ChemBase编号: 408238
• 分子式: C18H21NO3S2
• 平均质量: 363.49424
• 单一同位素质量: 363.09628554
• SMILES: S(=O)(=O)(N1CC(C(=O)c2c(ccs2)C)CCC1)Cc1ccccc1
• Canonical SMILES: O=C(c1sccc1C)C1CCCN(C1)S(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C18H21NO3S2/c1-14-9-11-23-18(14)17(20)16-8-5-10-19(12-16)24(21,22)13-15-6-3-2-4-7-15/h2-4,6-7,9,11,16H,5,8,10,12-13H2,1H3
• InChIKey: KSLJLDZCCLVQKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methylthiophene-2-carbonyl)-1-phenylmethanesulfonylpiperidine
• IUPAC传统名: 3-(3-methylthiophene-2-carbonyl)-1-phenylmethanesulfonylpiperidine
• 别名: [1-(benzylsulfonyl)-3-piperidinyl](3-methyl-2-thienyl)methanone

理论计算性质

JChem

• Acid pKa: 15.328173
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.198325
• LogD (pH = 7.4): 3.198325
• Log P: 3.198325
• 摩尔折射率: 96.5728 cm^3
• 极化性: 37.885803 Å^3
• 极化表面积: 54.45 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: 4
• 质子供体: 0
• Log P: 3.81
• LOG S: -4.04
• 极化表面积: 54.45 Å^2
• 可自由旋转的化学键: 4