1-[(4-methanesulfonylphenyl)methyl]-4-(3-methylpyridin-2-yl)piperazine

• ChemBase编号: 822745
• 分子式: C18H23N3O2S
• 平均质量: 345.45912
• 单一同位素质量: 345.15109799
• SMILES: S(=O)(=O)(c1ccc(CN2CCN(c3ncccc3C)CC2)cc1)C
• Canonical SMILES: Cc1cccnc1N1CCN(CC1)Cc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C18H23N3O2S/c1-15-4-3-9-19-18(15)21-12-10-20(11-13-21)14-16-5-7-17(8-6-16)24(2,22)23/h3-9H,10-14H2,1-2H3
• InChIKey: DOZOCHXRCBYYDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methanesulfonylphenyl)methyl]-4-(3-methylpyridin-2-yl)piperazine
• IUPAC传统名: 1-[(4-methanesulfonylphenyl)methyl]-4-(3-methylpyridin-2-yl)piperazine
• 别名: 1-(3-methylpyridin-2-yl)-4-[4-(methylsulfonyl)benzyl]piperazine

理论计算性质

JChem

• Acid pKa: 19.698076
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5810503
• LogD (pH = 7.4): 2.3569639
• Log P: 2.3833973
• 摩尔折射率: 98.3507 cm^3
• 极化性: 37.905537 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: 4
• 质子供体: 0
• Log P: 1.23
• LOG S: -1.76
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4