2-[(2-{1-[(1-methyl-1H-imidazol-4-yl)sulfonyl]piperidin-3-yl}-1H-imidazol-1-yl)methyl]pyridine

• ChemBase编号: 451764
• 分子式: C18H22N6O2S
• 平均质量: 386.47128
• 单一同位素质量: 386.15249497
• SMILES: S(=O)(=O)(c1ncn(c1)C)N1CC(c2n(ccn2)Cc2ncccc2)CCC1
• Canonical SMILES: Cn1cnc(c1)S(=O)(=O)N1CCCC(C1)c1nccn1Cc1ccccn1
• InChI: InChI=1S/C18H22N6O2S/c1-22-13-17(21-14-22)27(25,26)24-9-4-5-15(11-24)18-20-8-10-23(18)12-16-6-2-3-7-19-16/h2-3,6-8,10,13-15H,4-5,9,11-12H2,1H3
• InChIKey: SNOCQROOARNDPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-{1-[(1-methyl-1H-imidazol-4-yl)sulfonyl]piperidin-3-yl}-1H-imidazol-1-yl)methyl]pyridine
• IUPAC传统名: 2-({2-[1-(1-methylimidazol-4-ylsulfonyl)piperidin-3-yl]imidazol-1-yl}methyl)pyridine
• 别名: 2-[(2-{1-[(1-methyl-1H-imidazol-4-yl)sulfonyl]piperidin-3-yl}-1H-imidazol-1-yl)methyl]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.22792819
• LogD (pH = 7.4): 0.94113994
• Log P: 0.9684453
• 摩尔折射率: 102.0422 cm^3
• 极化性: 39.573505 Å^3
• 极化表面积: 85.91 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: 5
• 质子供体: 0
• Log P: -0.43
• LOG S: -1.66
• 极化表面积: 85.91 Å^2
• 可自由旋转的化学键: 4