2-(4-methanesulfonylphenyl)-1-[4-(3-methylpyridin-2-yl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 575186
• 分子式: C19H23N3O3S
• 平均质量: 373.46922
• 单一同位素质量: 373.14601261
• SMILES: S(=O)(=O)(c1ccc(CC(=O)N2CCN(c3ncccc3C)CC2)cc1)C
• Canonical SMILES: O=C(N1CCN(CC1)c1ncccc1C)Cc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C19H23N3O3S/c1-15-4-3-9-20-19(15)22-12-10-21(11-13-22)18(23)14-16-5-7-17(8-6-16)26(2,24)25/h3-9H,10-14H2,1-2H3
• InChIKey: QQAXITJQXXOVKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methanesulfonylphenyl)-1-[4-(3-methylpyridin-2-yl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-(4-methanesulfonylphenyl)-1-[4-(3-methylpyridin-2-yl)piperazin-1-yl]ethanone
• 别名: 1-(3-methyl-2-pyridinyl)-4-{[4-(methylsulfonyl)phenyl]acetyl}piperazine

理论计算性质

JChem

• Acid pKa: 19.698215
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5610078
• LogD (pH = 7.4): 1.6050905
• Log P: 1.7201585
• 摩尔折射率: 102.7312 cm^3
• 极化性: 39.443527 Å^3
• 极化表面积: 70.58 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: 0.46
• LOG S: -2.32
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 4