5,8-dimethyl-2-({4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}methyl)quinolin-4-ol

• ChemBase编号: 367744
• 分子式: C21H26N4OS
• 平均质量: 382.52234
• 单一同位素质量: 382.18273247
• SMILES: c12c(c(cc(n1)CN1CCN(Cc3nc(sc3)C)CC1)O)c(ccc2C)C
• Canonical SMILES: Cc1scc(n1)CN1CCN(CC1)Cc1cc(O)c2c(n1)c(C)ccc2C
• InChI: InChI=1S/C21H26N4OS/c1-14-4-5-15(2)21-20(14)19(26)10-17(23-21)11-24-6-8-25(9-7-24)12-18-13-27-16(3)22-18/h4-5,10,13H,6-9,11-12H2,1-3H3,(H,23,26)
• InChIKey: VROZWOMRVXFYHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,8-dimethyl-2-({4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}methyl)quinolin-4-ol
• IUPAC传统名: 5,8-dimethyl-2-({4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}methyl)quinolin-4-ol
• 别名: 5,8-dimethyl-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: 10.356087
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.270497
• LogD (pH = 7.4): 3.2587354
• Log P: 3.3119686
• 摩尔折射率: 109.8527 cm^3
• 极化性: 43.57844 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: 2.49
• LOG S: -3.11
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 4