4-{[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl}-5-(hydroxymethyl)-2-methylpyridin-3-ol

• ChemBase编号: 674138
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: c1(nsc2c1cccc2)N1CCN(Cc2c(c(ncc2CO)C)O)CC1
• Canonical SMILES: OCc1cnc(c(c1CN1CCN(CC1)c1nsc2c1cccc2)O)C
• InChI: InChI=1S/C19H22N4O2S/c1-13-18(25)16(14(12-24)10-20-13)11-22-6-8-23(9-7-22)19-15-4-2-3-5-17(15)26-21-19/h2-5,10,24-25H,6-9,11-12H2,1H3
• InChIKey: HJKTZUUJXZMSBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl}-5-(hydroxymethyl)-2-methylpyridin-3-ol
• IUPAC传统名: 4-{[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl}-5-(hydroxymethyl)-2-methylpyridin-3-ol
• 别名: 4-{[4-(1,2-benzisothiazol-3-yl)piperazin-1-yl]methyl}-5-(hydroxymethyl)-2-methylpyridin-3-ol

理论计算性质

JChem

• Acid pKa: 8.274954
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.10584915
• LogD (pH = 7.4): 1.726968
• Log P: 1.8355685
• 摩尔折射率: 104.8695 cm^3
• 极化性: 40.273197 Å^3
• 极化表面积: 72.72 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: 2
• Log P: 1.47
• LOG S: -2.15
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 4