1-{[6-(4-methanesulfonylphenyl)pyridin-3-yl]methyl}-4-methylpiperazine

• ChemBase编号: 630118
• 分子式: C18H23N3O2S
• 平均质量: 345.45912
• 单一同位素质量: 345.15109799
• SMILES: S(=O)(=O)(c1ccc(c2ncc(CN3CCN(CC3)C)cc2)cc1)C
• Canonical SMILES: CN1CCN(CC1)Cc1ccc(nc1)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C18H23N3O2S/c1-20-9-11-21(12-10-20)14-15-3-8-18(19-13-15)16-4-6-17(7-5-16)24(2,22)23/h3-8,13H,9-12,14H2,1-2H3
• InChIKey: FHBQXCFXCKMZGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[6-(4-methanesulfonylphenyl)pyridin-3-yl]methyl}-4-methylpiperazine
• IUPAC传统名: 1-{[6-(4-methanesulfonylphenyl)pyridin-3-yl]methyl}-4-methylpiperazine
• 别名: 1-methyl-4-({6-[4-(methylsulfonyl)phenyl]pyridin-3-yl}methyl)piperazine

理论计算性质

JChem

• Acid pKa: 19.687096
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.249259
• LogD (pH = 7.4): 0.52546096
• Log P: 1.4174739
• 摩尔折射率: 97.2617 cm^3
• 极化性: 39.74363 Å^3
• 极化表面积: 53.51 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: -0.49
• LOG S: -0.29
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4