1-[(2,5-dimethylthiophen-3-yl)sulfonyl]-4-(1-methyl-1H-imidazol-2-yl)piperidine

• ChemBase编号: 500722
• 分子式: C15H21N3O2S2
• 平均质量: 339.47614
• 单一同位素质量: 339.10751893
• SMILES: S(=O)(=O)(c1c(sc(c1)C)C)N1CCC(c2n(ccn2)C)CC1
• Canonical SMILES: Cc1sc(c(c1)S(=O)(=O)N1CCC(CC1)c1nccn1C)C
• InChI: InChI=1S/C15H21N3O2S2/c1-11-10-14(12(2)21-11)22(19,20)18-7-4-13(5-8-18)15-16-6-9-17(15)3/h6,9-10,13H,4-5,7-8H2,1-3H3
• InChIKey: ORRPLSXRMAZHFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,5-dimethylthiophen-3-yl)sulfonyl]-4-(1-methyl-1H-imidazol-2-yl)piperidine
• IUPAC传统名: 1-(2,5-dimethylthiophen-3-ylsulfonyl)-4-(1-methylimidazol-2-yl)piperidine
• 别名: 1-[(2,5-dimethyl-3-thienyl)sulfonyl]-4-(1-methyl-1H-imidazol-2-yl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9008868
• LogD (pH = 7.4): 2.5641334
• Log P: 2.5967653
• 摩尔折射率: 89.3161 cm^3
• 极化性: 34.491768 Å^3
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.25
• LOG S: -3.6
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 2