3-(methanesulfonylmethyl)-1-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)piperidine

• ChemBase编号: 855378
• 分子式: C16H23N3O2S
• 平均质量: 321.43772
• 单一同位素质量: 321.15109799
• SMILES: c1(n2c(nc1C)cccc2)CN1CC(CS(=O)(=O)C)CCC1
• Canonical SMILES: Cc1nc2n(c1CN1CCCC(C1)CS(=O)(=O)C)cccc2
• InChI: InChI=1S/C16H23N3O2S/c1-13-15(19-9-4-3-7-16(19)17-13)11-18-8-5-6-14(10-18)12-22(2,20)21/h3-4,7,9,14H,5-6,8,10-12H2,1-2H3
• InChIKey: GFCRFLDPPPEZAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(methanesulfonylmethyl)-1-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)piperidine
• IUPAC传统名: 3-(methanesulfonylmethyl)-1-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)piperidine
• 别名: 2-methyl-3-({3-[(methylsulfonyl)methyl]piperidin-1-yl}methyl)imidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6337647
• LogD (pH = 7.4): -0.18291813
• Log P: -0.057670906
• 摩尔折射率: 89.5803 cm^3
• 极化性: 34.754417 Å^3
• 极化表面积: 54.68 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: 0.74
• LOG S: -1.17
• 极化表面积: 54.68 Å^2
• 可自由旋转的化学键: 4