N-methyl-4-({4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}methyl)benzene-1-sulfonamide

• ChemBase编号: 490556
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: S(=O)(=O)(c1ccc(CN2CCN(Cc3ncccc3C)CC2)cc1)NC
• Canonical SMILES: CNS(=O)(=O)c1ccc(cc1)CN1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C19H26N4O2S/c1-16-4-3-9-21-19(16)15-23-12-10-22(11-13-23)14-17-5-7-18(8-6-17)26(24,25)20-2/h3-9,20H,10-15H2,1-2H3
• InChIKey: GSJFXWGNGDFCQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-({4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}methyl)benzene-1-sulfonamide
• IUPAC传统名: N-methyl-4-({4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}methyl)benzenesulfonamide
• 别名: N-methyl-4-({4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}methyl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.175809
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.037114564
• LogD (pH = 7.4): 1.5034996
• Log P: 1.6931629
• 摩尔折射率: 104.6801 cm^3
• 极化性: 41.26686 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.17
• LOG S: 0.23
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5