6-methyl-2-({4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}methyl)quinolin-4-ol

• ChemBase编号: 510430
• 分子式: C20H24N4OS
• 平均质量: 368.49576
• 单一同位素质量: 368.16708241
• SMILES: n1c(csc1C)CN1CCN(Cc2nc3c(c(c2)O)cc(cc3)C)CC1
• Canonical SMILES: Cc1scc(n1)CN1CCN(CC1)Cc1cc(O)c2c(n1)ccc(c2)C
• InChI: InChI=1S/C20H24N4OS/c1-14-3-4-19-18(9-14)20(25)10-16(22-19)11-23-5-7-24(8-6-23)12-17-13-26-15(2)21-17/h3-4,9-10,13H,5-8,11-12H2,1-2H3,(H,22,25)
• InChIKey: BATHXADLUMKGSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-({4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}methyl)quinolin-4-ol
• IUPAC传统名: 6-methyl-2-({4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}methyl)quinolin-4-ol
• 别名: 6-methyl-2-({4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}methyl)quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.243902
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7550441
• LogD (pH = 7.4): 2.7445774
• Log P: 2.7985473
• 摩尔折射率: 104.8115 cm^3
• 极化性: 41.8122 Å^3
• 极化表面积: 52.49 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: 1
• Log P: 2.03
• LOG S: -2.61
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 4