3-(methanesulfonylmethyl)-1-[(1-methyl-1H-imidazol-5-yl)methyl]piperidine

• ChemBase编号: 380259
• 分子式: C12H21N3O2S
• 平均质量: 271.37904
• 单一同位素质量: 271.13544793
• SMILES: c1(n(cnc1)C)CN1CC(CS(=O)(=O)C)CCC1
• Canonical SMILES: Cn1cncc1CN1CCCC(C1)CS(=O)(=O)C
• InChI: InChI=1S/C12H21N3O2S/c1-14-10-13-6-12(14)8-15-5-3-4-11(7-15)9-18(2,16)17/h6,10-11H,3-5,7-9H2,1-2H3
• InChIKey: HGAMUXDDAKJTPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(methanesulfonylmethyl)-1-[(1-methyl-1H-imidazol-5-yl)methyl]piperidine
• IUPAC传统名: 3-(methanesulfonylmethyl)-1-[(3-methylimidazol-4-yl)methyl]piperidine
• 别名: 1-[(1-methyl-1H-imidazol-5-yl)methyl]-3-[(methylsulfonyl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7372936
• LogD (pH = 7.4): -0.9362902
• Log P: -0.87013865
• 摩尔折射率: 72.9619 cm^3
• 极化性: 28.622179 Å^3
• 极化表面积: 55.2 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: -1.28
• LOG S: 0.57
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 4