2-(ethanesulfonyl)-1-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 433688
• 分子式: C18H24N4O3S
• 平均质量: 376.47316
• 单一同位素质量: 376.15691165
• SMILES: n1(c(ncc1)C1CCN(C(=O)CS(=O)(=O)CC)CC1)Cc1cnccc1
• Canonical SMILES: CCS(=O)(=O)CC(=O)N1CCC(CC1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C18H24N4O3S/c1-2-26(24,25)14-17(23)21-9-5-16(6-10-21)18-20-8-11-22(18)13-15-4-3-7-19-12-15/h3-4,7-8,11-12,16H,2,5-6,9-10,13-14H2,1H3
• InChIKey: RKEGCPPYOZVAAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethanesulfonyl)-1-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(ethanesulfonyl)-1-{4-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidin-1-yl}ethanone
• 别名: 3-[(2-{1-[(ethylsulfonyl)acetyl]piperidin-4-yl}-1H-imidazol-1-yl)methyl]pyridine

理论计算性质

JChem

• Acid pKa: 8.536336
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0414053
• LogD (pH = 7.4): -0.27382782
• Log P: -0.21224046
• 摩尔折射率: 99.1939 cm^3
• 极化性: 38.861168 Å^3
• 极化表面积: 85.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.25
• LOG S: -2.79
• 极化表面积: 85.16 Å^2
• 可自由旋转的化学键: 6